 This output is generated by fleur 32
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This is FLEUR version: fleur 32
FLEUR was compiled:
   at: 2021-01-12T17:06:06
   by: alex
   on: alex-ThinkPad-X240
Its git version is:
   described by: MaX-R5-234-g8c8eb206-dirty
   from branch:  develop
   with hash:    8c8eb2063933673facc352f975ea0e3f3a520c8b
Compiler info:
   flags     :   -ffree-line-length-none -Wno-missing-include-dirs -fno-sign-zero -fdefault-real-8 -fdefault-double-8 -fopenmp -I/home/alex/fleur/build/external/libxc-git
   link flags:  -lscalapack-openmpi;/usr/lib/x86_64-linux-gnu/libxml2.so;/usr/lib/x86_64-linux-gnu/liblapack.so;/usr/lib/x86_64-linux-gnu/libblas.so
 No system architecture specified in Makefile
 Additional flags are: CPP_MPI  CPP_HDF


     group operations on equivalent atoms:
     atom    1 can be mapped into atom    1 through group  operation   1
     atom    2 can be mapped into atom    2 through group  operation   1
     atom    3 can be mapped into atom    3 through group  operation   1
     atom    3 can be mapped into atom    4 through group  operation   2
     atom    3 can be mapped into atom    5 through group  operation   4
     atom    3 can be mapped into atom    6 through group  operation   3
     atom    7 can be mapped into atom    7 through group  operation   1
     atom    8 can be mapped into atom    8 through group  operation   1


list of operations which leave taual invariant

atom nr.  1  ops are:  1  2  3  4
atom nr.  2  ops are:  1  2  3  4
atom nr.  3  ops are:  1
atom nr.  4  ops are:  1
atom nr.  5  ops are:  1
atom nr.  6  ops are:  1
atom nr.  7  ops are:  1  2  3  4
atom nr.  8  ops are:  1  2  3  4


 multiplication table


   1  2  3  4
   2  1  4  3
   3  4  1  2
   4  3  2  1


 inverse operations


   1  1
   2  2
   3  3
   4  4


 Local symmetries:
 -----------------
   symmetry kinds =   2

   symmetry  1:   4 operations in local point group
        atoms:
             1
             2
             7
             8

   symmetry  2:   1 operations in local point group
        atoms:
             3
             4
             5
             6


 Local symmetries:
 -----------------
   symmetry kinds =   2

   symmetry  1:   4 operations in local point group
        atoms:
             1
             2
             7
             8

   symmetry  2:   1 operations in local point group
        atoms:
             3
             4
             5
             6

 --- Local symmetry  1:  49 lattice harmonics ------------------------------

     lattice harmonic   1:  l= 0,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic   2:  l= 1,  3 members:
         0    0.70710678    0.00000000
         1    0.00000000    0.50000000        -1    0.00000000    0.50000000

     lattice harmonic   3:  l= 2,  3 members:
         0    0.50000000    0.00000000
         2   -0.61237244    0.00000000        -2   -0.61237244    0.00000000

     lattice harmonic   4:  l= 2,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic   5:  l= 3,  5 members:
         0    0.70710678    0.00000000
         1    0.00000000   -0.30618622        -1    0.00000000   -0.30618622
         3    0.00000000   -0.39528471        -3    0.00000000   -0.39528471

     lattice harmonic   6:  l= 3,  6 members:
         1    0.00000000   -0.39528471        -1    0.00000000   -0.39528471
         2    0.50000000    0.00000000        -2    0.50000000    0.00000000
         3    0.00000000    0.30618622        -3    0.00000000    0.30618622

     lattice harmonic   7:  l= 4,  5 members:
         0    0.82915620    0.00000000
         2    0.23836565    0.00000000        -2    0.23836565    0.00000000
         4    0.31532811    0.00000000        -4    0.31532811    0.00000000

     lattice harmonic   8:  l= 4,  4 members:
         2    0.56407607    0.00000000        -2    0.56407607    0.00000000
         4   -0.42640143    0.00000000        -4   -0.42640143    0.00000000

     lattice harmonic   9:  l= 4,  4 members:
         1    0.00000000   -0.25000000        -1    0.00000000   -0.25000000
         3    0.00000000    0.66143783        -3    0.00000000    0.66143783

     lattice harmonic  10:  l= 5,  7 members:
         0    0.70710678    0.00000000
         1    0.00000000    0.24206146        -1    0.00000000    0.24206146
         3    0.00000000    0.26145626        -3    0.00000000    0.26145626
         5    0.00000000    0.35078038        -5    0.00000000    0.35078038

     lattice harmonic  11:  l= 5,  8 members:
         1    0.00000000    0.33071891        -1    0.00000000    0.33071891
         2    0.50000000    0.00000000        -2    0.50000000    0.00000000
         3    0.00000000    0.15309311        -3    0.00000000    0.15309311
         5    0.00000000   -0.34232660        -5    0.00000000   -0.34232660

     lattice harmonic  12:  l= 5,  8 members:
         1    0.00000000    0.28641098        -1    0.00000000    0.28641098
         3    0.00000000   -0.39774756        -3    0.00000000   -0.39774756
         4    0.50000000    0.00000000        -4    0.50000000    0.00000000
         5    0.00000000    0.09882118        -5    0.00000000    0.09882118

     lattice harmonic  13:  l= 6,  7 members:
         0    0.58630197    0.00000000
         2   -0.27308216    0.00000000        -2   -0.27308216    0.00000000
         4   -0.29914651    0.00000000        -4   -0.29914651    0.00000000
         6   -0.40504629    0.00000000        -6   -0.40504629    0.00000000

     lattice harmonic  14:  l= 6,  6 members:
         2    0.20643071    0.00000000        -2    0.20643071    0.00000000
         4   -0.60302269    0.00000000        -4   -0.60302269    0.00000000
         6    0.30618622    0.00000000        -6    0.30618622    0.00000000

     lattice harmonic  15:  l= 6,  6 members:
         1    0.00000000   -0.63737744        -1    0.00000000   -0.63737744
         3    0.00000000   -0.23256513        -3    0.00000000   -0.23256513
         5    0.00000000   -0.19915688        -5    0.00000000   -0.19915688

     lattice harmonic  16:  l= 6,  4 members:
         3    0.00000000   -0.45993311        -3    0.00000000   -0.45993311
         5    0.00000000    0.53708616        -5    0.00000000    0.53708616

     lattice harmonic  17:  l= 7,  9 members:
         0    0.70710678    0.00000000
         1    0.00000000   -0.20669932        -1    0.00000000   -0.20669932
         3    0.00000000   -0.21480824        -3    0.00000000   -0.21480824
         5    0.00000000   -0.23747944        -5    0.00000000   -0.23747944
         7    0.00000000   -0.32362992        -7    0.00000000   -0.32362992

     lattice harmonic  18:  l= 7, 10 members:
         1    0.00000000   -0.28704958        -1    0.00000000   -0.28704958
         2    0.50000000    0.00000000        -2    0.50000000    0.00000000
         3    0.00000000   -0.20992233        -3    0.00000000   -0.20992233
         5    0.00000000   -0.03664387        -5    0.00000000   -0.03664387
         7    0.00000000    0.34956027        -7    0.00000000    0.34956027

     lattice harmonic  19:  l= 7, 10 members:
         1    0.00000000   -0.26927637        -1    0.00000000   -0.26927637
         3    0.00000000    0.05182226        -3    0.00000000    0.05182226
         4    0.50000000    0.00000000        -4    0.50000000    0.00000000
         5    0.00000000    0.39062500        -5    0.00000000    0.39062500
         7    0.00000000   -0.14905300        -7    0.00000000   -0.14905300

     lattice harmonic  20:  l= 7, 10 members:
         1    0.00000000   -0.22884091        -1    0.00000000   -0.22884091
         3    0.00000000    0.39636409        -3    0.00000000    0.39636409
         5    0.00000000   -0.19918045        -5    0.00000000   -0.19918045
         6    0.50000000    0.00000000        -6    0.50000000    0.00000000
         7    0.00000000    0.02923170        -7    0.00000000    0.02923170

     lattice harmonic  21:  l= 8,  9 members:
         0    0.79794658    0.00000000
         2    0.17376867    0.00000000        -2    0.17376867    0.00000000
         4    0.18225012    0.00000000        -4    0.18225012    0.00000000
         6    0.20278922    0.00000000        -6    0.20278922    0.00000000
         8    0.27768057    0.00000000        -8    0.27768057    0.00000000

     lattice harmonic  22:  l= 8,  8 members:
         2    0.58720052    0.00000000        -2    0.58720052    0.00000000
         4    0.08560760    0.00000000        -4    0.08560760    0.00000000
         6   -0.06001087    0.00000000        -6   -0.06001087    0.00000000
         8   -0.37982310    0.00000000        -8   -0.37982310    0.00000000

     lattice harmonic  23:  l= 8,  6 members:
         4    0.37301975    0.00000000        -4    0.37301975    0.00000000
         6   -0.57469577    0.00000000        -6   -0.57469577    0.00000000
         8    0.17487435    0.00000000        -8    0.17487435    0.00000000

     lattice harmonic  24:  l= 8,  8 members:
         1    0.00000000   -0.33657280        -1    0.00000000   -0.33657280
         3    0.00000000    0.39443188        -3    0.00000000    0.39443188
         5    0.00000000    0.36719610        -5    0.00000000    0.36719610
         7    0.00000000    0.31033734        -7    0.00000000    0.31033734

     lattice harmonic  25:  l= 8,  6 members:
         3    0.00000000   -0.16738352        -3    0.00000000   -0.16738352
         5    0.00000000    0.53939621        -5    0.00000000    0.53939621
         7    0.00000000   -0.42548147        -7    0.00000000   -0.42548147

     lattice harmonic  26:  l= 9, 11 members:
         0    0.70710678    0.00000000
         1    0.00000000    0.18342745        -1    0.00000000    0.18342745
         3    0.00000000    0.18774398        -3    0.00000000    0.18774398
         5    0.00000000    0.19818205        -5    0.00000000    0.19818205
         7    0.00000000    0.22157426        -7    0.00000000    0.22157426
         9    0.00000000    0.30452470        -9    0.00000000    0.30452470

     lattice harmonic  27:  l= 9, 12 members:
         1    0.00000000    0.25650711        -1    0.00000000    0.25650711
         2    0.50000000    0.00000000        -2    0.50000000    0.00000000
         3    0.00000000    0.21480824        -3    0.00000000    0.21480824
         5    0.00000000    0.12597278        -5    0.00000000    0.12597278
         7    0.00000000   -0.02816837        -7    0.00000000   -0.02816837
         9    0.00000000   -0.34842349        -9    0.00000000   -0.34842349

     lattice harmonic  28:  l= 9, 12 members:
         1    0.00000000    0.24717644        -1    0.00000000    0.24717644
         3    0.00000000    0.06899813        -3    0.00000000    0.06899813
         4    0.50000000    0.00000000        -4    0.50000000    0.00000000
         5    0.00000000   -0.19609219        -5    0.00000000   -0.19609219
         7    0.00000000   -0.33616453        -7    0.00000000   -0.33616453
         9    0.00000000    0.18078807        -9    0.00000000    0.18078807

     lattice harmonic  29:  l= 9, 12 members:
         1    0.00000000    0.22884091        -1    0.00000000    0.22884091
         3    0.00000000   -0.14905300        -3    0.00000000   -0.14905300
         5    0.00000000   -0.30257682        -5    0.00000000   -0.30257682
         6    0.50000000    0.00000000        -6    0.50000000    0.00000000
         7    0.00000000    0.28416459        -7    0.00000000    0.28416459
         9    0.00000000   -0.05579241        -9    0.00000000   -0.05579241

     lattice harmonic  30:  l= 9, 12 members:
         1    0.00000000    0.19259833        -1    0.00000000    0.19259833
         3    0.00000000   -0.37634038        -3    0.00000000   -0.37634038
         5    0.00000000    0.25465634        -5    0.00000000    0.25465634
         7    0.00000000   -0.07972005        -7    0.00000000   -0.07972005
         8    0.50000000    0.00000000        -8    0.50000000    0.00000000
         9    0.00000000    0.00828641        -9    0.00000000    0.00828641

     lattice harmonic  31:  l=10, 11 members:
         0    0.61396508    0.00000000
         2   -0.20226064    0.00000000        -2   -0.20226064    0.00000000
         4   -0.20836032    0.00000000        -4   -0.20836032    0.00000000
         6   -0.22099949    0.00000000        -6   -0.22099949    0.00000000
         8   -0.24799838    0.00000000        -8   -0.24799838    0.00000000
        10   -0.34184218    0.00000000       -10   -0.34184218    0.00000000

     lattice harmonic  32:  l=10, 10 members:
         2    0.30476170    0.00000000        -2    0.30476170    0.00000000
         4   -0.43867156    0.00000000        -4   -0.43867156    0.00000000
         6   -0.30189113    0.00000000        -6   -0.30189113    0.00000000
         8   -0.08208056    0.00000000        -8   -0.08208056    0.00000000
        10    0.34177784    0.00000000       -10    0.34177784    0.00000000

     lattice harmonic  33:  l=10,  8 members:
         4    0.13438560    0.00000000        -4    0.13438560    0.00000000
         6   -0.47512485    0.00000000        -6   -0.47512485    0.00000000
         8    0.48926145    0.00000000        -8    0.48926145    0.00000000
        10   -0.12969238    0.00000000       -10   -0.12969238    0.00000000

     lattice harmonic  34:  l=10, 10 members:
         1    0.00000000   -0.61077563        -1    0.00000000   -0.61077563
         3    0.00000000   -0.19769409        -3    0.00000000   -0.19769409
         5    0.00000000   -0.18945318        -5    0.00000000   -0.18945318
         7    0.00000000   -0.17466720        -7    0.00000000   -0.17466720
         9    0.00000000   -0.14652316        -9    0.00000000   -0.14652316

     lattice harmonic  35:  l=10,  8 members:
         3    0.00000000   -0.54124698        -3    0.00000000   -0.54124698
         5    0.00000000    0.05306105        -5    0.00000000    0.05306105
         7    0.00000000    0.22746181        -7    0.00000000    0.22746181
         9    0.00000000    0.39050909        -9    0.00000000    0.39050909

     lattice harmonic  36:  l=10,  6 members:
         5    0.00000000   -0.30033027        -5    0.00000000   -0.30033027
         7    0.00000000    0.57006934        -7    0.00000000    0.57006934
         9    0.00000000   -0.29124333        -9    0.00000000   -0.29124333

     lattice harmonic  37:  l=11, 13 members:
         0    0.70710678    0.00000000
         1    0.00000000   -0.16660626        -1    0.00000000   -0.16660626
         3    0.00000000   -0.16923014        -3    0.00000000   -0.16923014
         5    0.00000000   -0.17516984        -5    0.00000000   -0.17516984
         7    0.00000000   -0.18648253        -7    0.00000000   -0.18648253
         9    0.00000000   -0.20987916        -9    0.00000000   -0.20987916
        11    0.00000000   -0.28998974       -11    0.00000000   -0.28998974

     lattice harmonic  38:  l=11, 14 members:
         1    0.00000000   -0.23382504        -1    0.00000000   -0.23382504
         2    0.50000000    0.00000000        -2    0.50000000    0.00000000
         3    0.00000000   -0.20827585        -3    0.00000000   -0.20827585
         5    0.00000000   -0.15507062        -5    0.00000000   -0.15507062
         7    0.00000000   -0.06845000        -7    0.00000000   -0.06845000
         9    0.00000000    0.06797464        -9    0.00000000    0.06797464
        11    0.00000000    0.34437504       -11    0.00000000    0.34437504

     lattice harmonic  39:  l=11, 14 members:
         1    0.00000000   -0.22818987        -1    0.00000000   -0.22818987
         3    0.00000000   -0.11767477        -3    0.00000000   -0.11767477
         4    0.50000000    0.00000000        -4    0.50000000    0.00000000
         5    0.00000000    0.06717728        -5    0.00000000    0.06717728
         7    0.00000000    0.24755426        -7    0.00000000    0.24755426
         9    0.00000000    0.27861313        -9    0.00000000    0.27861313
        11    0.00000000   -0.20164538       -11    0.00000000   -0.20164538

     lattice harmonic  40:  l=11, 14 members:
         1    0.00000000   -0.21776468        -1    0.00000000   -0.21776468
         3    0.00000000    0.02382092        -3    0.00000000    0.02382092
         5    0.00000000    0.26136414        -5    0.00000000    0.26136414
         6    0.50000000    0.00000000        -6    0.50000000    0.00000000
         7    0.00000000    0.16212849        -7    0.00000000    0.16212849
         9    0.00000000   -0.31801844        -9    0.00000000   -0.31801844
        11    0.00000000    0.07923708       -11    0.00000000    0.07923708

     lattice harmonic  41:  l=11, 14 members:
         1    0.00000000   -0.20011193        -1    0.00000000   -0.20011193
         3    0.00000000    0.19700923        -3    0.00000000    0.19700923
         5    0.00000000    0.20392393        -5    0.00000000    0.20392393
         7    0.00000000   -0.32776877        -7    0.00000000   -0.32776877
         8    0.50000000    0.00000000        -8    0.50000000    0.00000000
         9    0.00000000    0.14750620        -9    0.00000000    0.14750620
        11    0.00000000   -0.01916154       -11    0.00000000   -0.01916154

     lattice harmonic  42:  l=11, 14 members:
         1    0.00000000   -0.16742565        -1    0.00000000   -0.16742565
         3    0.00000000    0.35320660        -3    0.00000000    0.35320660
         5    0.00000000   -0.28435833        -5    0.00000000   -0.28435833
         7    0.00000000    0.12465047        -7    0.00000000    0.12465047
         9    0.00000000   -0.02847982        -9    0.00000000   -0.02847982
        10    0.50000000    0.00000000       -10    0.50000000    0.00000000
        11    0.00000000    0.00229024       -11    0.00000000    0.00229024

     lattice harmonic  43:  l=12, 13 members:
         0    0.78281094    0.00000000
         2    0.14501973    0.00000000        -2    0.14501973    0.00000000
         4    0.14801014    0.00000000        -4    0.14801014    0.00000000
         6    0.15377143    0.00000000        -6    0.15377143    0.00000000
         8    0.16418296    0.00000000        -8    0.16418296    0.00000000
        10    0.18522335    0.00000000       -10    0.18522335    0.00000000
        12    0.25643012    0.00000000       -12    0.25643012    0.00000000

     lattice harmonic  44:  l=12, 12 members:
         2    0.58083364    0.00000000        -2    0.58083364    0.00000000
         4    0.12263185    0.00000000        -4    0.12263185    0.00000000
         6    0.07392200    0.00000000        -6    0.07392200    0.00000000
         8   -0.00101924    0.00000000        -8   -0.00101924    0.00000000
        10   -0.11711052    0.00000000       -10   -0.11711052    0.00000000
        12   -0.35834807    0.00000000       -12   -0.35834807    0.00000000

     lattice harmonic  45:  l=12, 10 members:
         4    0.49216789    0.00000000        -4    0.49216789    0.00000000
         6   -0.17829968    0.00000000        -6   -0.17829968    0.00000000
         8   -0.30911606    0.00000000        -8   -0.30911606    0.00000000
        10   -0.28259018    0.00000000       -10   -0.28259018    0.00000000
        12    0.22487783    0.00000000       -12    0.22487783    0.00000000

     lattice harmonic  46:  l=12,  8 members:
         6    0.24031532    0.00000000        -6    0.24031532    0.00000000
         8   -0.54018221    0.00000000        -8   -0.54018221    0.00000000
        10    0.38087983    0.00000000       -10    0.38087983    0.00000000
        12   -0.07336407    0.00000000       -12   -0.07336407    0.00000000

     lattice harmonic  47:  l=12, 12 members:
         1    0.00000000   -0.37041467        -1    0.00000000   -0.37041467
         3    0.00000000    0.30052397        -3    0.00000000    0.30052397
         5    0.00000000    0.29205680        -5    0.00000000    0.29205680
         7    0.00000000    0.27780143        -7    0.00000000    0.27780143
         9    0.00000000    0.25460921        -9    0.00000000    0.25460921
        11    0.00000000    0.21255977       -11    0.00000000    0.21255977

     lattice harmonic  48:  l=12, 10 members:
         3    0.00000000   -0.27066504        -3    0.00000000   -0.27066504
         5    0.00000000    0.46628304        -5    0.00000000    0.46628304
         7    0.00000000    0.20338849        -7    0.00000000    0.20338849
         9    0.00000000   -0.10704137        -9    0.00000000   -0.10704137
        11    0.00000000   -0.39559554       -11    0.00000000   -0.39559554

     lattice harmonic  49:  l=12,  8 members:
         5    0.00000000   -0.10720045        -5    0.00000000   -0.10720045
         7    0.00000000    0.41323859        -7    0.00000000    0.41323859
         9    0.00000000   -0.51646285        -9    0.00000000   -0.51646285
        11    0.00000000    0.22584965       -11    0.00000000    0.22584965

 --- Local symmetry  2: 169 lattice harmonics ------------------------------

     lattice harmonic   1:  l= 0,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic   2:  l= 1,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic   3:  l= 1,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic   4:  l= 1,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic   5:  l= 2,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic   6:  l= 2,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic   7:  l= 2,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic   8:  l= 2,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic   9:  l= 2,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic  10:  l= 3,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic  11:  l= 3,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic  12:  l= 3,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic  13:  l= 3,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic  14:  l= 3,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic  15:  l= 3,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic  16:  l= 3,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic  17:  l= 4,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic  18:  l= 4,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic  19:  l= 4,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic  20:  l= 4,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic  21:  l= 4,  2 members:
         4    0.70710678    0.00000000        -4    0.70710678    0.00000000

     lattice harmonic  22:  l= 4,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic  23:  l= 4,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic  24:  l= 4,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic  25:  l= 4,  2 members:
         4    0.00000000   -0.70710678        -4    0.00000000    0.70710678

     lattice harmonic  26:  l= 5,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic  27:  l= 5,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic  28:  l= 5,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic  29:  l= 5,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic  30:  l= 5,  2 members:
         4    0.70710678    0.00000000        -4    0.70710678    0.00000000

     lattice harmonic  31:  l= 5,  2 members:
         5    0.70710678    0.00000000        -5   -0.70710678    0.00000000

     lattice harmonic  32:  l= 5,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic  33:  l= 5,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic  34:  l= 5,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic  35:  l= 5,  2 members:
         4    0.00000000   -0.70710678        -4    0.00000000    0.70710678

     lattice harmonic  36:  l= 5,  2 members:
         5    0.00000000   -0.70710678        -5    0.00000000   -0.70710678

     lattice harmonic  37:  l= 6,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic  38:  l= 6,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic  39:  l= 6,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic  40:  l= 6,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic  41:  l= 6,  2 members:
         4    0.70710678    0.00000000        -4    0.70710678    0.00000000

     lattice harmonic  42:  l= 6,  2 members:
         5    0.70710678    0.00000000        -5   -0.70710678    0.00000000

     lattice harmonic  43:  l= 6,  2 members:
         6    0.70710678    0.00000000        -6    0.70710678    0.00000000

     lattice harmonic  44:  l= 6,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic  45:  l= 6,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic  46:  l= 6,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic  47:  l= 6,  2 members:
         4    0.00000000   -0.70710678        -4    0.00000000    0.70710678

     lattice harmonic  48:  l= 6,  2 members:
         5    0.00000000   -0.70710678        -5    0.00000000   -0.70710678

     lattice harmonic  49:  l= 6,  2 members:
         6    0.00000000   -0.70710678        -6    0.00000000    0.70710678

     lattice harmonic  50:  l= 7,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic  51:  l= 7,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic  52:  l= 7,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic  53:  l= 7,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic  54:  l= 7,  2 members:
         4    0.70710678    0.00000000        -4    0.70710678    0.00000000

     lattice harmonic  55:  l= 7,  2 members:
         5    0.70710678    0.00000000        -5   -0.70710678    0.00000000

     lattice harmonic  56:  l= 7,  2 members:
         6    0.70710678    0.00000000        -6    0.70710678    0.00000000

     lattice harmonic  57:  l= 7,  2 members:
         7    0.70710678    0.00000000        -7   -0.70710678    0.00000000

     lattice harmonic  58:  l= 7,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic  59:  l= 7,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic  60:  l= 7,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic  61:  l= 7,  2 members:
         4    0.00000000   -0.70710678        -4    0.00000000    0.70710678

     lattice harmonic  62:  l= 7,  2 members:
         5    0.00000000   -0.70710678        -5    0.00000000   -0.70710678

     lattice harmonic  63:  l= 7,  2 members:
         6    0.00000000   -0.70710678        -6    0.00000000    0.70710678

     lattice harmonic  64:  l= 7,  2 members:
         7    0.00000000   -0.70710678        -7    0.00000000   -0.70710678

     lattice harmonic  65:  l= 8,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic  66:  l= 8,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic  67:  l= 8,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic  68:  l= 8,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic  69:  l= 8,  2 members:
         4    0.70710678    0.00000000        -4    0.70710678    0.00000000

     lattice harmonic  70:  l= 8,  2 members:
         5    0.70710678    0.00000000        -5   -0.70710678    0.00000000

     lattice harmonic  71:  l= 8,  2 members:
         6    0.70710678    0.00000000        -6    0.70710678    0.00000000

     lattice harmonic  72:  l= 8,  2 members:
         7    0.70710678    0.00000000        -7   -0.70710678    0.00000000

     lattice harmonic  73:  l= 8,  2 members:
         8    0.70710678    0.00000000        -8    0.70710678    0.00000000

     lattice harmonic  74:  l= 8,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic  75:  l= 8,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic  76:  l= 8,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic  77:  l= 8,  2 members:
         4    0.00000000   -0.70710678        -4    0.00000000    0.70710678

     lattice harmonic  78:  l= 8,  2 members:
         5    0.00000000   -0.70710678        -5    0.00000000   -0.70710678

     lattice harmonic  79:  l= 8,  2 members:
         6    0.00000000   -0.70710678        -6    0.00000000    0.70710678

     lattice harmonic  80:  l= 8,  2 members:
         7    0.00000000   -0.70710678        -7    0.00000000   -0.70710678

     lattice harmonic  81:  l= 8,  2 members:
         8    0.00000000   -0.70710678        -8    0.00000000    0.70710678

     lattice harmonic  82:  l= 9,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic  83:  l= 9,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic  84:  l= 9,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic  85:  l= 9,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic  86:  l= 9,  2 members:
         4    0.70710678    0.00000000        -4    0.70710678    0.00000000

     lattice harmonic  87:  l= 9,  2 members:
         5    0.70710678    0.00000000        -5   -0.70710678    0.00000000

     lattice harmonic  88:  l= 9,  2 members:
         6    0.70710678    0.00000000        -6    0.70710678    0.00000000

     lattice harmonic  89:  l= 9,  2 members:
         7    0.70710678    0.00000000        -7   -0.70710678    0.00000000

     lattice harmonic  90:  l= 9,  2 members:
         8    0.70710678    0.00000000        -8    0.70710678    0.00000000

     lattice harmonic  91:  l= 9,  2 members:
         9    0.70710678    0.00000000        -9   -0.70710678    0.00000000

     lattice harmonic  92:  l= 9,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic  93:  l= 9,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic  94:  l= 9,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic  95:  l= 9,  2 members:
         4    0.00000000   -0.70710678        -4    0.00000000    0.70710678

     lattice harmonic  96:  l= 9,  2 members:
         5    0.00000000   -0.70710678        -5    0.00000000   -0.70710678

     lattice harmonic  97:  l= 9,  2 members:
         6    0.00000000   -0.70710678        -6    0.00000000    0.70710678

     lattice harmonic  98:  l= 9,  2 members:
         7    0.00000000   -0.70710678        -7    0.00000000   -0.70710678

     lattice harmonic  99:  l= 9,  2 members:
         8    0.00000000   -0.70710678        -8    0.00000000    0.70710678

     lattice harmonic 100:  l= 9,  2 members:
         9    0.00000000   -0.70710678        -9    0.00000000   -0.70710678

     lattice harmonic 101:  l=10,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic 102:  l=10,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic 103:  l=10,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic 104:  l=10,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic 105:  l=10,  2 members:
         4    0.70710678    0.00000000        -4    0.70710678    0.00000000

     lattice harmonic 106:  l=10,  2 members:
         5    0.70710678    0.00000000        -5   -0.70710678    0.00000000

     lattice harmonic 107:  l=10,  2 members:
         6    0.70710678    0.00000000        -6    0.70710678    0.00000000

     lattice harmonic 108:  l=10,  2 members:
         7    0.70710678    0.00000000        -7   -0.70710678    0.00000000

     lattice harmonic 109:  l=10,  2 members:
         8    0.70710678    0.00000000        -8    0.70710678    0.00000000

     lattice harmonic 110:  l=10,  2 members:
         9    0.70710678    0.00000000        -9   -0.70710678    0.00000000

     lattice harmonic 111:  l=10,  2 members:
        10    0.70710678    0.00000000       -10    0.70710678    0.00000000

     lattice harmonic 112:  l=10,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic 113:  l=10,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic 114:  l=10,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic 115:  l=10,  2 members:
         4    0.00000000   -0.70710678        -4    0.00000000    0.70710678

     lattice harmonic 116:  l=10,  2 members:
         5    0.00000000   -0.70710678        -5    0.00000000   -0.70710678

     lattice harmonic 117:  l=10,  2 members:
         6    0.00000000   -0.70710678        -6    0.00000000    0.70710678

     lattice harmonic 118:  l=10,  2 members:
         7    0.00000000   -0.70710678        -7    0.00000000   -0.70710678

     lattice harmonic 119:  l=10,  2 members:
         8    0.00000000   -0.70710678        -8    0.00000000    0.70710678

     lattice harmonic 120:  l=10,  2 members:
         9    0.00000000   -0.70710678        -9    0.00000000   -0.70710678

     lattice harmonic 121:  l=10,  2 members:
        10    0.00000000   -0.70710678       -10    0.00000000    0.70710678

     lattice harmonic 122:  l=11,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic 123:  l=11,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic 124:  l=11,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic 125:  l=11,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic 126:  l=11,  2 members:
         4    0.70710678    0.00000000        -4    0.70710678    0.00000000

     lattice harmonic 127:  l=11,  2 members:
         5    0.70710678    0.00000000        -5   -0.70710678    0.00000000

     lattice harmonic 128:  l=11,  2 members:
         6    0.70710678    0.00000000        -6    0.70710678    0.00000000

     lattice harmonic 129:  l=11,  2 members:
         7    0.70710678    0.00000000        -7   -0.70710678    0.00000000

     lattice harmonic 130:  l=11,  2 members:
         8    0.70710678    0.00000000        -8    0.70710678    0.00000000

     lattice harmonic 131:  l=11,  2 members:
         9    0.70710678    0.00000000        -9   -0.70710678    0.00000000

     lattice harmonic 132:  l=11,  2 members:
        10    0.70710678    0.00000000       -10    0.70710678    0.00000000

     lattice harmonic 133:  l=11,  2 members:
        11    0.70710678    0.00000000       -11   -0.70710678    0.00000000

     lattice harmonic 134:  l=11,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic 135:  l=11,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic 136:  l=11,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic 137:  l=11,  2 members:
         4    0.00000000   -0.70710678        -4    0.00000000    0.70710678

     lattice harmonic 138:  l=11,  2 members:
         5    0.00000000   -0.70710678        -5    0.00000000   -0.70710678

     lattice harmonic 139:  l=11,  2 members:
         6    0.00000000   -0.70710678        -6    0.00000000    0.70710678

     lattice harmonic 140:  l=11,  2 members:
         7    0.00000000   -0.70710678        -7    0.00000000   -0.70710678

     lattice harmonic 141:  l=11,  2 members:
         8    0.00000000   -0.70710678        -8    0.00000000    0.70710678

     lattice harmonic 142:  l=11,  2 members:
         9    0.00000000   -0.70710678        -9    0.00000000   -0.70710678

     lattice harmonic 143:  l=11,  2 members:
        10    0.00000000   -0.70710678       -10    0.00000000    0.70710678

     lattice harmonic 144:  l=11,  2 members:
        11    0.00000000   -0.70710678       -11    0.00000000   -0.70710678

     lattice harmonic 145:  l=12,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic 146:  l=12,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic 147:  l=12,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic 148:  l=12,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic 149:  l=12,  2 members:
         4    0.70710678    0.00000000        -4    0.70710678    0.00000000

     lattice harmonic 150:  l=12,  2 members:
         5    0.70710678    0.00000000        -5   -0.70710678    0.00000000

     lattice harmonic 151:  l=12,  2 members:
         6    0.70710678    0.00000000        -6    0.70710678    0.00000000

     lattice harmonic 152:  l=12,  2 members:
         7    0.70710678    0.00000000        -7   -0.70710678    0.00000000

     lattice harmonic 153:  l=12,  2 members:
         8    0.70710678    0.00000000        -8    0.70710678    0.00000000

     lattice harmonic 154:  l=12,  2 members:
         9    0.70710678    0.00000000        -9   -0.70710678    0.00000000

     lattice harmonic 155:  l=12,  2 members:
        10    0.70710678    0.00000000       -10    0.70710678    0.00000000

     lattice harmonic 156:  l=12,  2 members:
        11    0.70710678    0.00000000       -11   -0.70710678    0.00000000

     lattice harmonic 157:  l=12,  2 members:
        12    0.70710678    0.00000000       -12    0.70710678    0.00000000

     lattice harmonic 158:  l=12,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic 159:  l=12,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic 160:  l=12,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic 161:  l=12,  2 members:
         4    0.00000000   -0.70710678        -4    0.00000000    0.70710678

     lattice harmonic 162:  l=12,  2 members:
         5    0.00000000   -0.70710678        -5    0.00000000   -0.70710678

     lattice harmonic 163:  l=12,  2 members:
         6    0.00000000   -0.70710678        -6    0.00000000    0.70710678

     lattice harmonic 164:  l=12,  2 members:
         7    0.00000000   -0.70710678        -7    0.00000000   -0.70710678

     lattice harmonic 165:  l=12,  2 members:
         8    0.00000000   -0.70710678        -8    0.00000000    0.70710678

     lattice harmonic 166:  l=12,  2 members:
         9    0.00000000   -0.70710678        -9    0.00000000   -0.70710678

     lattice harmonic 167:  l=12,  2 members:
        10    0.00000000   -0.70710678       -10    0.00000000    0.70710678

     lattice harmonic 168:  l=12,  2 members:
        11    0.00000000   -0.70710678       -11    0.00000000   -0.70710678

     lattice harmonic 169:  l=12,  2 members:
        12    0.00000000   -0.70710678       -12    0.00000000    0.70710678
 gmax= 24.010000
 n3d=    54143
 n2d=        2
 k1d=       42
 k2d=       42
 k3d=       42




   s t a r   l i s t

 gmax= 23.993715
 nq3=    54143

 mx1,mx2,mx3= 42 42 42
 kimax2,kimax=      0 210030, (start from 0)

      no.     kv3         sk3       nstr

       1   0   0   0    0.000000     1
       2  -1   0   0    0.710736     2
       3   0   1   0    0.710736     4
       4   1   1   1    0.710736     2
       5  -1   0  -1    0.820688     2
       6   1   1   0    0.820688     2
       7   0   1   1    0.820688     2
       8  -2  -1  -1    1.160628     1
       9   0   1  -1    1.160628     2
      10  -1   1   0    1.160628     4
      40   1   3   2    1.835114     4
      70   2   4   1    2.427627     4
     100  -4   0  -2    2.721913     4
     130   3   5   2    2.959032     4
     160   5   4   4    3.151911     2
     190  -3   2  -3    3.481883     4
     220   6   4   4    3.577295     2
     250  -2   3  -3    3.760864     4
     280  -6   0  -2    4.020532     4
     310  -1   3  -4    4.103439     2
     340  -2   3  -4    4.244630     4
     370  -6   1  -2    4.400448     4
     400  -7  -1  -4    4.495092     4
     430   4   8   4    4.642511     4
     460   2   7   6    4.696600     4
     490   6   7   7    4.785391     2
     520   6   8   4    4.855254     4
     550   5   6  -1    4.992049     2
     580  -7   1  -1    5.108740     4
     610   4   9   4    5.238920     4
     640  -9  -3  -4    5.318664     4
     670  -5   3   3    5.365942     2
     700  -5   2  -6    5.490027     4
     730  -9  -3  -6    5.505341     2
     760   2   9   5    5.566175     4
     790  -6   3   2    5.730140     4
     820  -7   1  -6    5.803139     4
     850  -6   4  -1    5.846500     4
     880   2   8   8    5.860883     2
     910 -10  -3  -5    5.974697     4
     940   6   9   1    6.030799     4
     970  -5   4   4    6.072535     2
    1000   1   8  -2    6.182454     4
    1030   0   9   1    6.196057     4
    1060  -6   4  -4    6.303822     4
    1090   4  10   1    6.396628     4
    1120   6  11   5    6.409776     4
    1150  -5   3  -7    6.501069     4
    1180  11   7   5    6.501069     4
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   52390 -35  -2  -3   23.757457     4
   52420  33  35  32   23.757457     4
   52450  23  39  11   23.768086     4
   52480  16  34  -2   23.785790     4
   52510 -24  14 -15   23.796407     4
   52540 -26  13   4   23.796407     4
   52570  39  30  20   23.796407     4
   52600   1  21 -20   23.799944     2
   52630  41  21  20   23.799944     2
   52660 -35   1 -10   23.814090     4
   52690  35  31  10   23.814090     4
   52720  31  35  34   23.814090     4
   52750   1  27 -13   23.824694     4
   52780 -20  21   2   23.824694     4
   52810  32  37  16   23.824694     4
   52840  36  34  29   23.824694     4
   52870   8  38   8   23.828227     4
   52900  12  40  16   23.842356     4
   52930 -13  24 -10   23.852947     4
   52960  32  33   8   23.852947     4
   52990  36  35  26   23.852947     4
   53020   1  23 -18   23.856476     4
   53050  29  31   2   23.856476     4
   53080  -1  33  22   23.856476     4
   53110 -37  -4 -19   23.870588     4
   53140 -12  27  -3   23.870588     4
   53170   9  39  12   23.870588     4
   53200  34  37  25   23.870588     4
   53230 -40 -12 -15   23.881167     4
   53260  -3  34  12   23.881167     4
   53290  22  37  34   23.881167     4
   53320 -41 -18 -22   23.909354     4
   53350  13  32  -6   23.909354     4
   53380   4  37   8   23.909354     4
   53410  24  41  22   23.909354     4
   53440 -32   3 -21   23.912875     4
   53470 -21  20   3   23.912875     4
   53500  39  31  24   23.912875     4
   53530 -37  -3 -16   23.926954     4
   53560  27  38  11   23.926954     4
   53590 -35   1 -15   23.937507     4
   53620  21  41  17   23.937507     4
   53650 -26  14 -10   23.941024     4
   53680  26  40  16   23.941024     4
   53710  36  30  10   23.955086     4
   53740 -31   8 -10   23.965628     4
   53770  33  33   9   23.965628     4
   53800   7  37  25   23.965628     4
   53830  -3  34   7   23.969140     4
   53860 -40 -11 -17   23.983186     4
   53890 -13  26  -5   23.983186     4
   53920 -17  23  10   23.983186     4
   53950  25  41  22   23.983186     4
   53980 -32   2 -23   23.993715     4
   54010 -34   3 -14   23.993715     4
   54040  23  32  -2   23.993715     4
   54070  29  35   7   23.993715     4
   54100 -14  21  20   23.993715     4
   54130  24  40  29   23.993715     4
   54143  28  36  35   23.993715     4
gmaxxc should be: 2*kmax <= gmaxxc <= gmax
concerning memory, you may want to choose a smaller value for gmax
gmaxxc =  23.993715
 gmax must be at least gmxxc_new
 increase gmax , or reduce gmaxxc
 gmxxc_new =    26.114  gmax =    23.994


          convergence parameters for the pseudocharge density expansion
          atom     parameter     max. l to include

            1          49              48
            2          49              48
            3          49              48
            4          49              48
            5          49              48
 neq=            1   ncore=    10.000000000000000
 neq=            1   ncore=    20.000000000000000
 neq=            4   ncore=    60.000000000000000
 neq=            1   ncore=    70.000000000000000
 neq=            1   ncore=    80.000000000000000
zelec=       24.00000000


 parameters for external electric field:
   total electronic charge   =   104.00000
   total nuclear charge      =   104.00000
 The OMP parallelism seems to be weird
 Multiple OMPs on one core: There are 2 on cpu 1

          total charge for spin  1=  104.000000
          interst. charge =       9.422408
          mt charge=             11.822244   11.822221   11.822190   11.822180

          mt charge=             11.822186

          total charge  =  104.000000

          zc=   104.000000     qfix=    1.000000

             iter=      1


          p o t e n t i a l   g e n e r a t o r


          multipole moments for atom type=    1

  l   m                   original                      plane wave
  0    0          -0.33224E+00    0.00000E+00         0.67000E+00   -0.26777E-15
  1   -1           0.00000E+00    0.19446E-02         0.22109E-16    0.14050E-02
  1    0           0.27500E-02    0.00000E+00         0.19870E-02   -0.37284E-16
  1    1           0.00000E+00    0.19446E-02         0.21894E-16    0.14050E-02
  2   -2           0.94630E-05    0.00000E+00         0.93530E-05   -0.15889E-17
  2   -1           0.00000E+00    0.92538E-03        -0.37855E-15    0.10816E-02
  2    0          -0.77265E-05    0.00000E+00        -0.76367E-05    0.20150E-17
  2    1           0.00000E+00    0.92538E-03        -0.38436E-15    0.10816E-02
  2    2           0.94630E-05    0.00000E+00         0.93530E-05   -0.27375E-17
  3   -3           0.00000E+00    0.21594E-02        -0.39521E-16    0.21120E-02
  3   -2          -0.43919E-04    0.00000E+00        -0.43017E-04   -0.82759E-16
  3   -1           0.00000E+00    0.17282E-02        -0.12479E-15    0.16904E-02
  3    0          -0.39109E-02    0.00000E+00        -0.38252E-02   -0.16436E-15
  3    1           0.00000E+00    0.17282E-02        -0.12348E-15    0.16904E-02
  3    2          -0.43919E-04    0.00000E+00        -0.43017E-04   -0.79038E-16
  3    3           0.00000E+00    0.21594E-02        -0.36765E-16    0.21120E-02
  4   -4          -0.17623E+00    0.00000E+00        -0.17577E+00    0.76442E-15
  4   -3           0.00000E+00   -0.19520E-02         0.24561E-15   -0.19333E-02
  4   -2          -0.21971E-04    0.00000E+00        -0.21872E-04    0.11180E-16
  4   -1           0.00000E+00    0.73780E-03        -0.15461E-15    0.73071E-03
  4    0          -0.29492E+00    0.00000E+00        -0.29415E+00    0.13008E-14
  4    1           0.00000E+00    0.73780E-03        -0.41385E-16    0.73071E-03
  4    2          -0.21971E-04    0.00000E+00        -0.21872E-04    0.27830E-16
  4    3           0.00000E+00   -0.19520E-02         0.26829E-15   -0.19333E-02
  4    4          -0.17623E+00    0.00000E+00        -0.17577E+00    0.76030E-15
  5   -5           0.00000E+00   -0.58448E-03        -0.73835E-15   -0.58853E-03
  5   -4           0.47207E-02    0.00000E+00         0.47817E-02   -0.18345E-15
  5   -3           0.00000E+00   -0.48778E-02        -0.91636E-15   -0.49383E-02
  5   -2           0.10442E-04    0.00000E+00         0.10509E-04    0.27211E-15
  5   -1           0.00000E+00    0.16688E-02        -0.72870E-15    0.16927E-02
  5    0          -0.30446E-02    0.00000E+00        -0.30769E-02    0.19325E-14
  5    1           0.00000E+00    0.16688E-02        -0.70925E-15    0.16927E-02
  5    2           0.10442E-04    0.00000E+00         0.10509E-04    0.26052E-15
  5    3           0.00000E+00   -0.48778E-02        -0.91619E-15   -0.49383E-02
  5    4           0.47207E-02    0.00000E+00         0.47817E-02   -0.18260E-15
  5    5           0.00000E+00   -0.58448E-03        -0.76327E-15   -0.58853E-03
  6   -6          -0.25012E-04    0.00000E+00        -0.25094E-04    0.68555E-16
  6   -5           0.00000E+00   -0.82865E-03         0.11912E-14   -0.82871E-03
  6   -4           0.35140E+00    0.00000E+00         0.35518E+00   -0.11286E-14
  6   -3           0.00000E+00    0.61020E-03        -0.11013E-14    0.61884E-03
  6   -2          -0.16863E-04    0.00000E+00        -0.16919E-04    0.22405E-16
  6   -1           0.00000E+00   -0.15719E-03        -0.35996E-15   -0.14360E-03
  6    0          -0.18780E+00    0.00000E+00        -0.18983E+00    0.52750E-15
  6    1           0.00000E+00   -0.15719E-03        -0.33520E-15   -0.14360E-03
  6    2          -0.16863E-04    0.00000E+00        -0.16919E-04    0.51119E-16
  6    3           0.00000E+00    0.61020E-03        -0.12792E-14    0.61884E-03
  6    4           0.35140E+00    0.00000E+00         0.35518E+00   -0.10497E-14
  6    5           0.00000E+00   -0.82865E-03         0.10811E-14   -0.82871E-03
  6    6          -0.25012E-04    0.00000E+00        -0.25094E-04    0.30474E-16
  7   -7           0.00000E+00   -0.22821E-02        -0.12311E-14   -0.22698E-02
  7   -6           0.51586E-05    0.00000E+00         0.53192E-05    0.35725E-15
  7   -5           0.00000E+00   -0.57010E-03         0.73402E-15   -0.66335E-03
  7   -4           0.11286E-02    0.00000E+00         0.10268E-02   -0.52961E-15
  7   -3           0.00000E+00   -0.12034E-02         0.53608E-15   -0.12264E-02
  7   -2           0.37193E-04    0.00000E+00         0.37857E-04    0.16419E-14
  7   -1           0.00000E+00   -0.18910E-02         0.87101E-15   -0.18485E-02
  7    0           0.43086E-02    0.00000E+00         0.43491E-02    0.17805E-15
  7    1           0.00000E+00   -0.18910E-02         0.85487E-15   -0.18485E-02
  7    2           0.37193E-04    0.00000E+00         0.37857E-04    0.16629E-14
  7    3           0.00000E+00   -0.12034E-02         0.52416E-15   -0.12264E-02
  7    4           0.11286E-02    0.00000E+00         0.10268E-02   -0.53069E-15
  7    5           0.00000E+00   -0.57010E-03         0.81413E-15   -0.66335E-03
  7    6           0.51586E-05    0.00000E+00         0.53192E-05    0.38565E-15
  7    7           0.00000E+00   -0.22821E-02        -0.12446E-14   -0.22698E-02
  8   -8           0.10587E+00    0.00000E+00         0.10629E+00    0.13077E-14
  8   -7           0.00000E+00    0.18863E-03        -0.23025E-14    0.19682E-03
  8   -6           0.20954E-04    0.00000E+00         0.19792E-04   -0.17144E-15
  8   -5           0.00000E+00    0.12386E-02         0.13959E-14    0.12476E-02
  8   -4           0.69478E-01    0.00000E+00         0.69761E-01    0.12660E-14
  8   -3           0.00000E+00    0.60331E-03        -0.91816E-15    0.61350E-03
  8   -2           0.98007E-05    0.00000E+00         0.10877E-04   -0.35925E-15
  8   -1           0.00000E+00   -0.65388E-03         0.12660E-14   -0.66249E-03
  8    0           0.18479E+00    0.00000E+00         0.18554E+00    0.27750E-14
  8    1           0.00000E+00   -0.65388E-03        -0.89407E-16   -0.66249E-03
  8    2           0.98007E-05    0.00000E+00         0.10877E-04    0.58988E-17
  8    3           0.00000E+00    0.60331E-03        -0.14755E-14    0.61350E-03
  8    4           0.69478E-01    0.00000E+00         0.69761E-01    0.90666E-15
  8    5           0.00000E+00    0.12386E-02         0.59680E-15    0.12476E-02
  8    6           0.20954E-04    0.00000E+00         0.19792E-04   -0.14623E-16
  8    7           0.00000E+00    0.18863E-03        -0.13774E-14    0.19682E-03
  8    8           0.10587E+00    0.00000E+00         0.10629E+00    0.21858E-14
  9   -9           0.00000E+00    0.53062E-03        -0.66881E-14    0.57229E-03
  9   -8          -0.16787E-02    0.00000E+00        -0.16711E-02   -0.61225E-14
  9   -7           0.00000E+00    0.26651E-02        -0.49979E-14    0.26799E-02
  9   -6          -0.22287E-04    0.00000E+00        -0.23337E-04   -0.42529E-15
  9   -5           0.00000E+00    0.86043E-03        -0.14032E-15    0.88325E-03
  9   -4          -0.21504E-02    0.00000E+00        -0.21354E-02   -0.73813E-15
  9   -3           0.00000E+00    0.17843E-02        -0.65640E-14    0.18041E-02
  9   -2          -0.13128E-04    0.00000E+00        -0.12008E-04   -0.27527E-14
  9   -1           0.00000E+00   -0.92894E-03         0.12557E-14   -0.89635E-03
  9    0           0.30752E-02    0.00000E+00         0.31605E-02    0.11521E-13
  9    1           0.00000E+00   -0.92894E-03         0.13743E-14   -0.89635E-03
  9    2          -0.13128E-04    0.00000E+00        -0.12008E-04   -0.27844E-14
  9    3           0.00000E+00    0.17843E-02        -0.63420E-14    0.18041E-02
  9    4          -0.21504E-02    0.00000E+00        -0.21354E-02   -0.77219E-15
  9    5           0.00000E+00    0.86043E-03        -0.97324E-16    0.88325E-03
  9    6          -0.22287E-04    0.00000E+00        -0.23337E-04   -0.43959E-15
  9    7           0.00000E+00    0.26651E-02        -0.52119E-14    0.26799E-02
  9    8          -0.16787E-02    0.00000E+00        -0.16711E-02   -0.62882E-14
  9    9           0.00000E+00    0.53062E-03        -0.65004E-14    0.57229E-03
 10  -10           0.65222E-04    0.00000E+00         0.69738E-04    0.22209E-14
 10   -9           0.00000E+00    0.38004E-03        -0.11709E-13    0.35206E-03
 10   -8          -0.12428E+00    0.00000E+00        -0.12484E+00   -0.21670E-13
 10   -7           0.00000E+00   -0.29774E-03         0.63750E-14   -0.41550E-03
 10   -6          -0.34840E-04    0.00000E+00        -0.43452E-04    0.94255E-16
 10   -5           0.00000E+00    0.17426E-03        -0.54814E-14    0.21238E-03
 10   -4          -0.10447E+00    0.00000E+00        -0.10495E+00   -0.17770E-13
 10   -3           0.00000E+00   -0.37844E-03         0.10959E-13   -0.27054E-03
 10   -2           0.53692E-04    0.00000E+00         0.58626E-04   -0.52910E-15
 10   -1           0.00000E+00   -0.18340E-03         0.27055E-14   -0.16473E-03
 10    0           0.10359E+00    0.00000E+00         0.10407E+00    0.17534E-13
 10    1           0.00000E+00   -0.18340E-03         0.44329E-14   -0.16473E-03
 10    2           0.53692E-04    0.00000E+00         0.58626E-04    0.38918E-15
 10    3           0.00000E+00   -0.37844E-03         0.14731E-13   -0.27054E-03
 10    4          -0.10447E+00    0.00000E+00        -0.10495E+00   -0.17598E-13
 10    5           0.00000E+00    0.17426E-03        -0.71193E-14    0.21238E-03
 10    6          -0.34840E-04    0.00000E+00        -0.43452E-04    0.89038E-15
 10    7           0.00000E+00   -0.29774E-03         0.95838E-14   -0.41550E-03
 10    8          -0.12428E+00    0.00000E+00        -0.12484E+00   -0.21203E-13
 10    9           0.00000E+00    0.38004E-03        -0.15595E-13    0.35206E-03
 10   10           0.65222E-04    0.00000E+00         0.69738E-04   -0.21637E-14
 11  -11           0.00000E+00    0.42664E-02         0.13017E-13    0.46735E-02
 11  -10          -0.31073E-06    0.00000E+00        -0.11627E-05    0.23035E-14
 11   -9           0.00000E+00    0.35730E-03         0.43555E-13    0.19714E-03
 11   -8           0.65137E-02    0.00000E+00         0.74437E-02   -0.49388E-13
 11   -7           0.00000E+00   -0.55836E-02        -0.99346E-14   -0.65781E-02
 11   -6           0.76123E-04    0.00000E+00         0.77560E-04    0.24540E-14
 11   -5           0.00000E+00    0.33104E-02         0.35508E-13    0.36232E-02
 11   -4          -0.56386E-02    0.00000E+00        -0.65270E-02   -0.19811E-13
 11   -3           0.00000E+00    0.52258E-02         0.25291E-13    0.58507E-02
 11   -2          -0.33660E-04    0.00000E+00        -0.34561E-04   -0.20084E-14
 11   -1           0.00000E+00    0.12436E-02        -0.15062E-13    0.13256E-02
 11    0          -0.54939E-02    0.00000E+00        -0.57009E-02    0.53681E-13
 11    1           0.00000E+00    0.12436E-02        -0.15271E-13    0.13256E-02
 11    2          -0.33660E-04    0.00000E+00        -0.34561E-04   -0.21799E-14
 11    3           0.00000E+00    0.52258E-02         0.24896E-13    0.58507E-02
 11    4          -0.56386E-02    0.00000E+00        -0.65270E-02   -0.19810E-13
 11    5           0.00000E+00    0.33104E-02         0.35634E-13    0.36232E-02
 11    6           0.76123E-04    0.00000E+00         0.77560E-04    0.22369E-14
 11    7           0.00000E+00   -0.55836E-02        -0.97760E-14   -0.65781E-02
 11    8           0.65137E-02    0.00000E+00         0.74437E-02   -0.49389E-13
 11    9           0.00000E+00    0.35730E-03         0.43528E-13    0.19714E-03
 11   10          -0.31073E-06    0.00000E+00        -0.11627E-05    0.23440E-14
 11   11           0.00000E+00    0.42664E-02         0.13180E-13    0.46735E-02
 12  -12          -0.12726E+00    0.00000E+00        -0.16119E+00   -0.29127E-13
 12  -11           0.00000E+00    0.91295E-03         0.26019E-13    0.87254E-03
 12  -10           0.46449E-04    0.00000E+00         0.28694E-04    0.58013E-14
 12   -9           0.00000E+00   -0.68378E-03         0.76240E-13   -0.10813E-02
 12   -8           0.18000E+00    0.00000E+00         0.28629E+00    0.17180E-12
 12   -7           0.00000E+00    0.35856E-02        -0.10222E-12    0.41025E-02
 12   -6           0.54691E-04    0.00000E+00         0.45549E-04    0.31268E-14
 12   -5           0.00000E+00    0.25464E-02        -0.75986E-13    0.28495E-02
 12   -4          -0.19913E+00    0.00000E+00        -0.28025E+00   -0.10686E-12
 12   -3           0.00000E+00    0.95290E-03         0.35277E-13    0.84740E-03
 12   -2           0.99749E-04    0.00000E+00         0.10784E-03    0.73920E-15
 12   -1           0.00000E+00   -0.20891E-02         0.16733E-13   -0.21816E-02
 12    0          -0.13150E+00    0.00000E+00        -0.14469E+00    0.29072E-13
 12    1           0.00000E+00   -0.20891E-02         0.15174E-13   -0.21816E-02
 12    2           0.99749E-04    0.00000E+00         0.10784E-03   -0.24721E-14
 12    3           0.00000E+00    0.95290E-03         0.30938E-13    0.84740E-03
 12    4          -0.19913E+00    0.00000E+00        -0.28025E+00   -0.10749E-12
 12    5           0.00000E+00    0.25464E-02        -0.80418E-13    0.28495E-02
 12    6           0.54691E-04    0.00000E+00         0.45549E-04    0.29726E-14
 12    7           0.00000E+00    0.35856E-02        -0.96689E-13    0.41025E-02
 12    8           0.18000E+00    0.00000E+00         0.28629E+00    0.16993E-12
 12    9           0.00000E+00   -0.68378E-03         0.70448E-13   -0.10813E-02
 12   10           0.46449E-04    0.00000E+00         0.28694E-04    0.45773E-14
 12   11           0.00000E+00    0.91295E-03         0.32487E-13    0.87254E-03
 12   12          -0.12726E+00    0.00000E+00        -0.16119E+00   -0.20108E-13

          multipole moments for atom type=    2

  l   m                   original                      plane wave
  0    0          -0.33225E+00    0.00000E+00         0.66999E+00   -0.26089E-15
  1   -1           0.00000E+00   -0.10704E-02         0.13610E-16   -0.78072E-03
  1    0          -0.15138E-02    0.00000E+00        -0.11041E-02   -0.12765E-16
  1    1           0.00000E+00   -0.10704E-02         0.13618E-16   -0.78072E-03
  2   -2          -0.17636E-04    0.00000E+00        -0.15793E-04   -0.10755E-16
  2   -1           0.00000E+00    0.94047E-03        -0.38811E-15    0.10963E-02
  2    0           0.14400E-04    0.00000E+00         0.12895E-04    0.93197E-17
  2    1           0.00000E+00    0.94047E-03        -0.39454E-15    0.10963E-02
  2    2          -0.17636E-04    0.00000E+00        -0.15793E-04   -0.11641E-16
  3   -3           0.00000E+00    0.14520E-02        -0.11954E-15    0.14281E-02
  3   -2           0.33801E-02    0.00000E+00         0.33092E-02   -0.11691E-15
  3   -1           0.00000E+00   -0.31508E-02        -0.22983E-15   -0.30796E-02
  3    0           0.11053E-02    0.00000E+00         0.10703E-02   -0.36462E-15
  3    1           0.00000E+00   -0.31508E-02        -0.23110E-15   -0.30796E-02
  3    2           0.33801E-02    0.00000E+00         0.33092E-02   -0.11859E-15
  3    3           0.00000E+00    0.14520E-02        -0.12616E-15    0.14281E-02
  4   -4          -0.17624E+00    0.00000E+00        -0.17579E+00    0.82862E-15
  4   -3           0.00000E+00   -0.18943E-02         0.37626E-15   -0.18752E-02
  4   -2          -0.12177E-04    0.00000E+00        -0.12175E-04   -0.74872E-17
  4   -1           0.00000E+00    0.71596E-03        -0.20423E-15    0.70875E-03
  4    0          -0.29493E+00    0.00000E+00        -0.29416E+00    0.13812E-14
  4    1           0.00000E+00    0.71596E-03        -0.88896E-16    0.70875E-03
  4    2          -0.12177E-04    0.00000E+00        -0.12175E-04    0.91049E-17
  4    3           0.00000E+00   -0.18943E-02         0.39817E-15   -0.18752E-02
  4    4          -0.17624E+00    0.00000E+00        -0.17579E+00    0.82512E-15
  5   -5           0.00000E+00    0.21125E-03        -0.34263E-15    0.19227E-03
  5   -4          -0.37456E-03    0.00000E+00        -0.40848E-03    0.60321E-15
  5   -3           0.00000E+00    0.12624E-02        -0.33536E-15    0.13042E-02
  5   -2           0.92072E-03    0.00000E+00         0.95012E-03    0.77523E-15
  5   -1           0.00000E+00    0.10263E-02        -0.13836E-14    0.10317E-02
  5    0           0.18458E-02    0.00000E+00         0.18616E-02    0.15526E-14
  5    1           0.00000E+00    0.10263E-02        -0.13992E-14    0.10317E-02
  5    2           0.92072E-03    0.00000E+00         0.95012E-03    0.76134E-15
  5    3           0.00000E+00    0.12624E-02        -0.33484E-15    0.13042E-02
  5    4          -0.37456E-03    0.00000E+00        -0.40848E-03    0.59629E-15
  5    5           0.00000E+00    0.21125E-03        -0.34355E-15    0.19227E-03
  6   -6           0.63796E-05    0.00000E+00         0.68403E-05   -0.19325E-15
  6   -5           0.00000E+00   -0.82428E-03         0.81810E-15   -0.82416E-03
  6   -4           0.35141E+00    0.00000E+00         0.35519E+00   -0.13790E-14
  6   -3           0.00000E+00    0.61772E-03        -0.84238E-15    0.62682E-03
  6   -2           0.43011E-05    0.00000E+00         0.46117E-05   -0.16693E-15
  6   -1           0.00000E+00   -0.13938E-03        -0.47306E-15   -0.12482E-03
  6    0          -0.18784E+00    0.00000E+00        -0.18987E+00    0.95386E-15
  6    1           0.00000E+00   -0.13938E-03        -0.43793E-15   -0.12482E-03
  6    2           0.43011E-05    0.00000E+00         0.46117E-05   -0.14363E-15
  6    3           0.00000E+00    0.61772E-03        -0.10672E-14    0.62682E-03
  6    4           0.35141E+00    0.00000E+00         0.35519E+00   -0.13253E-14
  6    5           0.00000E+00   -0.82428E-03         0.74068E-15   -0.82416E-03
  6    6           0.63796E-05    0.00000E+00         0.68403E-05   -0.24672E-15
  7   -7           0.00000E+00   -0.69299E-03        -0.18052E-14   -0.69855E-03
  7   -6          -0.66097E-03    0.00000E+00        -0.66662E-03   -0.26930E-14
  7   -5           0.00000E+00   -0.18802E-03        -0.70715E-15   -0.16086E-03
  7   -4          -0.67901E-03    0.00000E+00        -0.63811E-03   -0.73617E-15
  7   -3           0.00000E+00   -0.95897E-04         0.25891E-14   -0.10986E-03
  7   -2          -0.12073E-02    0.00000E+00        -0.11866E-02    0.17652E-14
  7   -1           0.00000E+00    0.13532E-02        -0.95238E-15    0.13170E-02
  7    0           0.27766E-04    0.00000E+00         0.44240E-04   -0.10566E-14
  7    1           0.00000E+00    0.13532E-02        -0.96057E-15    0.13170E-02
  7    2          -0.12073E-02    0.00000E+00        -0.11866E-02    0.17802E-14
  7    3           0.00000E+00   -0.95897E-04         0.26566E-14   -0.10986E-03
  7    4          -0.67901E-03    0.00000E+00        -0.63811E-03   -0.73667E-15
  7    5           0.00000E+00   -0.18802E-03        -0.69341E-15   -0.16086E-03
  7    6          -0.66097E-03    0.00000E+00        -0.66662E-03   -0.26620E-14
  7    7           0.00000E+00   -0.69299E-03        -0.17757E-14   -0.69855E-03
  8   -8           0.10587E+00    0.00000E+00         0.10629E+00    0.17512E-14
  8   -7           0.00000E+00    0.15229E-03        -0.19339E-14    0.16033E-03
  8   -6          -0.16673E-04    0.00000E+00        -0.17774E-04   -0.65474E-15
  8   -5           0.00000E+00    0.12521E-02        -0.31726E-15    0.12593E-02
  8   -4           0.69505E-01    0.00000E+00         0.69787E-01    0.90187E-15
  8   -3           0.00000E+00    0.57735E-03        -0.11532E-14    0.58674E-03
  8   -2           0.26695E-04    0.00000E+00         0.27969E-04   -0.20816E-14
  8   -1           0.00000E+00   -0.63946E-03         0.17858E-14   -0.64716E-03
  8    0           0.18479E+00    0.00000E+00         0.18554E+00    0.12842E-14
  8    1           0.00000E+00   -0.63946E-03         0.46163E-15   -0.64716E-03
  8    2           0.26695E-04    0.00000E+00         0.27969E-04   -0.15996E-14
  8    3           0.00000E+00    0.57735E-03        -0.18154E-14    0.58674E-03
  8    4           0.69505E-01    0.00000E+00         0.69787E-01    0.51598E-15
  8    5           0.00000E+00    0.12521E-02        -0.10979E-14    0.12593E-02
  8    6          -0.16673E-04    0.00000E+00        -0.17774E-04   -0.51980E-15
  8    7           0.00000E+00    0.15229E-03        -0.95575E-15    0.16033E-03
  8    8           0.10587E+00    0.00000E+00         0.10629E+00    0.25949E-14
  9   -9           0.00000E+00   -0.90575E-04        -0.84876E-14   -0.81509E-04
  9   -8           0.27160E-03    0.00000E+00         0.27092E-03    0.13276E-14
  9   -7           0.00000E+00    0.47309E-03        -0.39858E-14    0.49182E-03
  9   -6           0.21901E-02    0.00000E+00         0.22179E-02    0.36912E-14
  9   -5           0.00000E+00   -0.20562E-02        -0.35030E-15   -0.20793E-02
  9   -4           0.41071E-03    0.00000E+00         0.40550E-03    0.32693E-14
  9   -3           0.00000E+00   -0.16633E-02        -0.84991E-15   -0.16840E-02
  9   -2          -0.10046E-02    0.00000E+00        -0.10288E-02   -0.25725E-14
  9   -1           0.00000E+00    0.37351E-03        -0.59506E-14    0.36923E-03
  9    0          -0.16236E-02    0.00000E+00        -0.16302E-02    0.13443E-13
  9    1           0.00000E+00    0.37351E-03        -0.59180E-14    0.36923E-03
  9    2          -0.10046E-02    0.00000E+00        -0.10288E-02   -0.25808E-14
  9    3           0.00000E+00   -0.16633E-02        -0.66869E-15   -0.16840E-02
  9    4           0.41071E-03    0.00000E+00         0.40550E-03    0.31971E-14
  9    5           0.00000E+00   -0.20562E-02        -0.31808E-15   -0.20793E-02
  9    6           0.21901E-02    0.00000E+00         0.22179E-02    0.36857E-14
  9    7           0.00000E+00    0.47309E-03        -0.39843E-14    0.49182E-03
  9    8           0.27160E-03    0.00000E+00         0.27092E-03    0.13491E-14
  9    9           0.00000E+00   -0.90575E-04        -0.84634E-14   -0.81509E-04
 10  -10          -0.72413E-05    0.00000E+00        -0.75765E-05    0.18490E-14
 10   -9           0.00000E+00    0.39327E-03        -0.13724E-13    0.36824E-03
 10   -8          -0.12435E+00    0.00000E+00        -0.12491E+00   -0.17752E-13
 10   -7           0.00000E+00   -0.16832E-03         0.75564E-14   -0.27866E-03
 10   -6          -0.29335E-04    0.00000E+00        -0.42776E-04    0.61727E-14
 10   -5           0.00000E+00    0.14226E-03        -0.84591E-14    0.17984E-03
 10   -4          -0.10449E+00    0.00000E+00        -0.10497E+00   -0.99671E-14
 10   -3           0.00000E+00   -0.44285E-03         0.78452E-14   -0.33974E-03
 10   -2           0.55035E-06    0.00000E+00         0.29457E-05   -0.19551E-14
 10   -1           0.00000E+00   -0.15576E-03        -0.34693E-14   -0.13381E-03
 10    0           0.10370E+00    0.00000E+00         0.10418E+00    0.10634E-13
 10    1           0.00000E+00   -0.15576E-03        -0.17933E-14   -0.13381E-03
 10    2           0.55035E-06    0.00000E+00         0.29457E-05   -0.11701E-14
 10    3           0.00000E+00   -0.44285E-03         0.11617E-13   -0.33974E-03
 10    4          -0.10449E+00    0.00000E+00        -0.10497E+00   -0.98400E-14
 10    5           0.00000E+00    0.14226E-03        -0.10337E-13    0.17984E-03
 10    6          -0.29335E-04    0.00000E+00        -0.42776E-04    0.69774E-14
 10    7           0.00000E+00   -0.16832E-03         0.10659E-13   -0.27866E-03
 10    8          -0.12435E+00    0.00000E+00        -0.12491E+00   -0.17320E-13
 10    9           0.00000E+00    0.39327E-03        -0.17456E-13    0.36824E-03
 10   10          -0.72413E-05    0.00000E+00        -0.75765E-05   -0.25645E-14
 11  -11           0.00000E+00    0.55310E-03         0.18338E-13    0.56014E-03
 11  -10           0.75985E-03    0.00000E+00         0.79769E-03   -0.22510E-15
 11   -9           0.00000E+00   -0.43058E-03         0.56518E-13   -0.58820E-03
 11   -8          -0.12231E-02    0.00000E+00        -0.15657E-02   -0.70523E-13
 11   -7           0.00000E+00    0.26212E-02        -0.16976E-13    0.30835E-02
 11   -6           0.24428E-02    0.00000E+00         0.27984E-02    0.30095E-14
 11   -5           0.00000E+00   -0.79381E-04         0.48440E-13   -0.82928E-04
 11   -4           0.25601E-02    0.00000E+00         0.28816E-02   -0.21359E-13
 11   -3           0.00000E+00   -0.14100E-02         0.40750E-13   -0.16640E-02
 11   -2           0.20144E-02    0.00000E+00         0.21684E-02    0.35100E-15
 11   -1           0.00000E+00   -0.30767E-02        -0.19003E-13   -0.33483E-02
 11    0           0.58351E-03    0.00000E+00         0.67874E-03    0.74142E-13
 11    1           0.00000E+00   -0.30767E-02        -0.19004E-13   -0.33483E-02
 11    2           0.20144E-02    0.00000E+00         0.21684E-02    0.48601E-15
 11    3           0.00000E+00   -0.14100E-02         0.41005E-13   -0.16640E-02
 11    4           0.25601E-02    0.00000E+00         0.28816E-02   -0.21260E-13
 11    5           0.00000E+00   -0.79381E-04         0.48177E-13   -0.82928E-04
 11    6           0.24428E-02    0.00000E+00         0.27984E-02    0.28969E-14
 11    7           0.00000E+00    0.26212E-02        -0.16967E-13    0.30835E-02
 11    8          -0.12231E-02    0.00000E+00        -0.15657E-02   -0.70398E-13
 11    9           0.00000E+00   -0.43058E-03         0.56649E-13   -0.58820E-03
 11   10           0.75985E-03    0.00000E+00         0.79769E-03   -0.21749E-15
 11   11           0.00000E+00    0.55310E-03         0.18336E-13    0.56014E-03
 12  -12          -0.12743E+00    0.00000E+00        -0.16138E+00   -0.25809E-13
 12  -11           0.00000E+00    0.94272E-03         0.34327E-13    0.92417E-03
 12  -10           0.98068E-04    0.00000E+00         0.10338E-03    0.93291E-15
 12   -9           0.00000E+00   -0.70695E-03         0.10430E-12   -0.10927E-02
 12   -8           0.18016E+00    0.00000E+00         0.28648E+00    0.13775E-12
 12   -7           0.00000E+00    0.36331E-02        -0.95096E-13    0.41665E-02
 12   -6           0.10511E-03    0.00000E+00         0.11083E-03    0.19563E-14
 12   -5           0.00000E+00    0.25558E-02        -0.55719E-13    0.28663E-02
 12   -4          -0.19934E+00    0.00000E+00        -0.28050E+00   -0.80248E-13
 12   -3           0.00000E+00    0.97108E-03         0.54197E-13    0.88804E-03
 12   -2           0.16988E-03    0.00000E+00         0.17919E-03    0.79768E-14
 12   -1           0.00000E+00   -0.21114E-02        -0.61291E-14   -0.22255E-02
 12    0          -0.13158E+00    0.00000E+00        -0.14475E+00    0.25701E-13
 12    1           0.00000E+00   -0.21114E-02        -0.78549E-14   -0.22255E-02
 12    2           0.16988E-03    0.00000E+00         0.17919E-03    0.48020E-14
 12    3           0.00000E+00    0.97108E-03         0.49839E-13    0.88804E-03
 12    4          -0.19934E+00    0.00000E+00        -0.28050E+00   -0.80754E-13
 12    5           0.00000E+00    0.25558E-02        -0.60369E-13    0.28663E-02
 12    6           0.10511E-03    0.00000E+00         0.11083E-03    0.17052E-14
 12    7           0.00000E+00    0.36331E-02        -0.89396E-13    0.41665E-02
 12    8           0.18016E+00    0.00000E+00         0.28648E+00    0.13587E-12
 12    9           0.00000E+00   -0.70695E-03         0.98646E-13   -0.10927E-02
 12   10           0.98068E-04    0.00000E+00         0.10338E-03   -0.45931E-15
 12   11           0.00000E+00    0.94272E-03         0.40648E-13    0.92417E-03
 12   12          -0.12743E+00    0.00000E+00        -0.16138E+00   -0.16690E-13

          multipole moments for atom type=    3

  l   m                   original                      plane wave
  0    0          -0.33225E+00    0.00000E+00         0.66998E+00   -0.26066E-15
  1   -1          -0.56208E-03    0.36647E-04        -0.40765E-03    0.35803E-04
  1    0          -0.71260E-03    0.00000E+00        -0.52225E-03   -0.28167E-16
  1    1           0.56208E-03    0.36647E-04         0.40765E-03    0.35803E-04
  2   -2           0.37695E-05   -0.58947E-05         0.31390E-05   -0.54952E-05
  2   -1           0.22449E-05    0.90250E-03         0.16805E-05    0.10625E-02
  2    0          -0.64246E-05    0.00000E+00        -0.62221E-05    0.21404E-17
  2    1          -0.22449E-05    0.90250E-03        -0.16805E-05    0.10625E-02
  2    2           0.37695E-05    0.58947E-05         0.31390E-05    0.54952E-05
  3   -3          -0.11282E-02    0.51135E-03        -0.11135E-02    0.50616E-03
  3   -2          -0.17697E-02    0.79575E-03        -0.17323E-02    0.78568E-03
  3   -1          -0.10955E-02    0.41038E-03        -0.10644E-02    0.40704E-03
  3    0           0.13359E-02    0.00000E+00         0.13124E-02   -0.26119E-15
  3    1           0.10955E-02    0.41038E-03         0.10644E-02    0.40704E-03
  3    2          -0.17697E-02   -0.79575E-03        -0.17323E-02   -0.78568E-03
  3    3           0.11282E-02    0.51135E-03         0.11135E-02    0.50616E-03
  4   -4          -0.17624E+00   -0.11643E-04        -0.17579E+00   -0.11497E-04
  4   -3          -0.36398E-05   -0.19009E-02        -0.34703E-05   -0.18816E-02
  4   -2          -0.62118E-05   -0.82635E-05        -0.61951E-05   -0.81975E-05
  4   -1          -0.15423E-04    0.71752E-03        -0.15294E-04    0.71018E-03
  4    0          -0.29491E+00    0.00000E+00        -0.29415E+00    0.14100E-14
  4    1           0.15423E-04    0.71752E-03         0.15294E-04    0.71018E-03
  4    2          -0.62118E-05    0.82635E-05        -0.61951E-05    0.81975E-05
  4    3           0.36398E-05   -0.19009E-02         0.34703E-05   -0.18816E-02
  4    4          -0.17624E+00    0.11643E-04        -0.17579E+00    0.11497E-04
  5   -5          -0.64999E-04    0.26350E-03        -0.73624E-04    0.26529E-03
  5   -4          -0.52237E-03    0.13788E-02        -0.53895E-03    0.13762E-02
  5   -3          -0.76400E-03    0.13591E-02        -0.78696E-03    0.13590E-02
  5   -2           0.25306E-03    0.73690E-03         0.23883E-03    0.73534E-03
  5   -1           0.13738E-02   -0.34652E-03         0.13775E-02   -0.34466E-03
  5    0           0.43361E-03    0.00000E+00         0.43833E-03    0.12291E-14
  5    1          -0.13738E-02   -0.34652E-03        -0.13775E-02   -0.34466E-03
  5    2           0.25306E-03   -0.73690E-03         0.23883E-03   -0.73534E-03
  5    3           0.76400E-03    0.13591E-02         0.78696E-03    0.13590E-02
  5    4          -0.52237E-03   -0.13788E-02        -0.53895E-03   -0.13762E-02
  5    5           0.64999E-04    0.26350E-03         0.73624E-04    0.26529E-03
  6   -6          -0.45682E-05   -0.17983E-05        -0.48238E-05   -0.19550E-05
  6   -5          -0.55056E-05   -0.83317E-03        -0.58302E-05   -0.83176E-03
  6   -4           0.35139E+00   -0.96200E-05         0.35518E+00   -0.99801E-05
  6   -3          -0.98200E-05    0.62555E-03        -0.10782E-04    0.63148E-03
  6   -2          -0.85692E-05    0.73504E-05        -0.89077E-05    0.73423E-05
  6   -1           0.27124E-05   -0.12148E-03         0.35564E-05   -0.10989E-03
  6    0          -0.18782E+00    0.00000E+00        -0.18984E+00    0.85681E-15
  6    1          -0.27124E-05   -0.12148E-03        -0.35564E-05   -0.10989E-03
  6    2          -0.85692E-05   -0.73504E-05        -0.89077E-05   -0.73423E-05
  6    3           0.98200E-05    0.62555E-03         0.10782E-04    0.63148E-03
  6    4           0.35139E+00    0.96200E-05         0.35518E+00    0.99801E-05
  6    5           0.55056E-05   -0.83317E-03         0.58302E-05   -0.83176E-03
  6    6          -0.45682E-05    0.17983E-05        -0.48238E-05    0.19550E-05
  7   -7           0.59358E-03   -0.11195E-03         0.59443E-03   -0.10376E-03
  7   -6           0.33855E-03    0.13537E-03         0.34134E-03    0.14319E-03
  7   -5          -0.25935E-03    0.47373E-03        -0.25032E-03    0.48635E-03
  7   -4          -0.50292E-03    0.54088E-03        -0.48148E-03    0.55264E-03
  7   -3           0.41021E-03    0.98388E-04         0.42359E-03    0.10604E-03
  7   -2           0.88256E-03   -0.33432E-03         0.88012E-03   -0.33534E-03
  7   -1           0.11993E-03   -0.26742E-03         0.94716E-04   -0.26463E-03
  7    0          -0.85392E-03    0.00000E+00        -0.85480E-03   -0.20791E-15
  7    1          -0.11993E-03   -0.26742E-03        -0.94716E-04   -0.26463E-03
  7    2           0.88256E-03    0.33432E-03         0.88012E-03    0.33534E-03
  7    3          -0.41021E-03    0.98388E-04        -0.42359E-03    0.10604E-03
  7    4          -0.50292E-03   -0.54088E-03        -0.48148E-03   -0.55264E-03
  7    5           0.25935E-03    0.47373E-03         0.25032E-03    0.48635E-03
  7    6           0.33855E-03   -0.13537E-03         0.34134E-03   -0.14319E-03
  7    7          -0.59358E-03   -0.11195E-03        -0.59443E-03   -0.10376E-03
  8   -8           0.10586E+00    0.54308E-05         0.10629E+00    0.53825E-05
  8   -7          -0.20891E-05    0.15507E-03        -0.20919E-05    0.16418E-03
  8   -6           0.24207E-05   -0.91475E-05         0.25713E-05   -0.85027E-05
  8   -5           0.18078E-05    0.12057E-02         0.21442E-05    0.12125E-02
  8   -4           0.69478E-01    0.19255E-05         0.69759E-01    0.24430E-05
  8   -3          -0.53974E-05    0.57099E-03        -0.49231E-05    0.58037E-03
  8   -2           0.39832E-06    0.40510E-05         0.21423E-07    0.36416E-05
  8   -1           0.81543E-05   -0.62347E-03         0.74251E-05   -0.63089E-03
  8    0           0.18477E+00    0.00000E+00         0.18552E+00    0.17476E-14
  8    1          -0.81543E-05   -0.62347E-03        -0.74251E-05   -0.63089E-03
  8    2           0.39832E-06   -0.40510E-05         0.21423E-07   -0.36416E-05
  8    3           0.53974E-05    0.57099E-03         0.49231E-05    0.58037E-03
  8    4           0.69478E-01   -0.19255E-05         0.69759E-01   -0.24430E-05
  8    5          -0.18078E-05    0.12057E-02        -0.21442E-05    0.12125E-02
  8    6           0.24207E-05    0.91475E-05         0.25713E-05    0.85027E-05
  8    7           0.20891E-05    0.15507E-03         0.20919E-05    0.16418E-03
  8    8           0.10586E+00   -0.54308E-05         0.10629E+00   -0.53825E-05
  9   -9           0.50636E-04   -0.21478E-03         0.58286E-04   -0.21693E-03
  9   -8           0.30384E-03   -0.31976E-03         0.30795E-03   -0.31583E-03
  9   -7          -0.41208E-03    0.24253E-04        -0.41876E-03    0.82079E-05
  9   -6          -0.12789E-02    0.48240E-03        -0.12878E-02    0.46276E-03
  9   -5          -0.92530E-03    0.10438E-03        -0.94323E-03    0.84999E-04
  9   -4           0.57043E-03   -0.20660E-03         0.55690E-03   -0.20432E-03
  9   -3           0.83604E-03   -0.24674E-03         0.84008E-03   -0.23822E-03
  9   -2           0.18337E-03   -0.47125E-03         0.19764E-03   -0.45888E-03
  9   -1          -0.35039E-03   -0.12997E-03        -0.34472E-03   -0.13136E-03
  9    0          -0.79188E-03    0.00000E+00        -0.80003E-03    0.14305E-13
  9    1           0.35039E-03   -0.12997E-03         0.34472E-03   -0.13136E-03
  9    2           0.18337E-03    0.47125E-03         0.19764E-03    0.45888E-03
  9    3          -0.83604E-03   -0.24674E-03        -0.84008E-03   -0.23822E-03
  9    4           0.57043E-03    0.20660E-03         0.55690E-03    0.20432E-03
  9    5           0.92530E-03    0.10438E-03         0.94323E-03    0.84999E-04
  9    6          -0.12789E-02   -0.48240E-03        -0.12878E-02   -0.46276E-03
  9    7           0.41208E-03    0.24253E-04         0.41876E-03    0.82079E-05
  9    8           0.30384E-03    0.31976E-03         0.30795E-03    0.31583E-03
  9    9          -0.50636E-04   -0.21478E-03        -0.58286E-04   -0.21693E-03
 10  -10           0.35595E-05   -0.31159E-05         0.36053E-05   -0.35339E-05
 10   -9          -0.13593E-05    0.38599E-03        -0.81222E-06    0.35825E-03
 10   -8          -0.12434E+00   -0.20207E-04        -0.12491E+00   -0.21344E-04
 10   -7          -0.40644E-05   -0.19598E-03        -0.75333E-06   -0.29701E-03
 10   -6          -0.29654E-05   -0.34226E-04         0.27839E-06   -0.36299E-04
 10   -5          -0.22475E-04    0.11434E-03        -0.21564E-04    0.14269E-03
 10   -4          -0.10449E+00    0.12023E-04        -0.10497E+00    0.12264E-04
 10   -3           0.60784E-05   -0.46499E-03         0.32696E-05   -0.37200E-03
 10   -2           0.23285E-04    0.62676E-06         0.23935E-04    0.71698E-06
 10   -1           0.16563E-04   -0.21456E-03         0.19315E-04   -0.20229E-03
 10    0           0.10365E+00    0.00000E+00         0.10413E+00    0.90580E-14
 10    1          -0.16563E-04   -0.21456E-03        -0.19315E-04   -0.20229E-03
 10    2           0.23285E-04   -0.62676E-06         0.23935E-04   -0.71698E-06
 10    3          -0.60784E-05   -0.46499E-03        -0.32696E-05   -0.37200E-03
 10    4          -0.10449E+00   -0.12023E-04        -0.10497E+00   -0.12264E-04
 10    5           0.22475E-04    0.11434E-03         0.21564E-04    0.14269E-03
 10    6          -0.29654E-05    0.34226E-04         0.27839E-06    0.36299E-04
 10    7           0.40644E-05   -0.19598E-03         0.75333E-06   -0.29701E-03
 10    8          -0.12434E+00    0.20207E-04        -0.12491E+00    0.21344E-04
 10    9           0.13593E-05    0.38599E-03         0.81222E-06    0.35825E-03
 10   10           0.35595E-05    0.31159E-05         0.36053E-05    0.35339E-05
 11  -11          -0.45763E-03    0.38245E-03        -0.46066E-03    0.38655E-03
 11  -10          -0.41779E-03    0.21244E-03        -0.44667E-03    0.22554E-03
 11   -9          -0.16430E-03    0.10169E-03        -0.26094E-03    0.15898E-03
 11   -8          -0.92403E-03    0.14897E-02        -0.11179E-02    0.15773E-02
 11   -7          -0.16780E-02    0.14676E-02        -0.19185E-02    0.15916E-02
 11   -6          -0.71681E-03    0.10609E-02        -0.85345E-03    0.11293E-02
 11   -5           0.84713E-03   -0.26969E-03         0.90650E-03   -0.26626E-03
 11   -4           0.12296E-02   -0.66201E-03         0.14032E-02   -0.70504E-03
 11   -3           0.11531E-03   -0.39830E-03         0.20276E-03   -0.42858E-03
 11   -2          -0.14796E-02    0.73856E-04        -0.16036E-02    0.78983E-04
 11   -1          -0.14261E-02    0.69033E-03        -0.15456E-02    0.70086E-03
 11    0           0.14341E-02    0.00000E+00         0.15350E-02    0.66055E-13
 11    1           0.14261E-02    0.69033E-03         0.15456E-02    0.70086E-03
 11    2          -0.14796E-02   -0.73856E-04        -0.16036E-02   -0.78983E-04
 11    3          -0.11531E-03   -0.39830E-03        -0.20276E-03   -0.42858E-03
 11    4           0.12296E-02    0.66201E-03         0.14032E-02    0.70504E-03
 11    5          -0.84713E-03   -0.26969E-03        -0.90650E-03   -0.26626E-03
 11    6          -0.71681E-03   -0.10609E-02        -0.85345E-03   -0.11293E-02
 11    7           0.16780E-02    0.14676E-02         0.19185E-02    0.15916E-02
 11    8          -0.92403E-03   -0.14897E-02        -0.11179E-02   -0.15773E-02
 11    9           0.16430E-03    0.10169E-03         0.26094E-03    0.15898E-03
 11   10          -0.41779E-03   -0.21244E-03        -0.44667E-03   -0.22554E-03
 11   11           0.45763E-03    0.38245E-03         0.46066E-03    0.38655E-03
 12  -12          -0.12742E+00   -0.10372E-04        -0.16137E+00   -0.10902E-04
 12  -11          -0.18284E-04    0.90112E-03        -0.19310E-04    0.87893E-03
 12  -10          -0.41364E-04   -0.38771E-05        -0.45520E-04   -0.86936E-05
 12   -9          -0.78983E-04   -0.53085E-03        -0.87705E-04   -0.91168E-03
 12   -8           0.18033E+00   -0.74975E-05         0.28665E+00   -0.16079E-04
 12   -7          -0.10406E-03    0.33772E-02        -0.11876E-03    0.38875E-02
 12   -6          -0.41326E-04    0.31473E-04        -0.49466E-04    0.35233E-04
 12   -5           0.43202E-04    0.24471E-02         0.45428E-04    0.27533E-02
 12   -4          -0.19944E+00   -0.38764E-05        -0.28060E+00   -0.25207E-05
 12   -3           0.15170E-04    0.95738E-03         0.21859E-04    0.87252E-03
 12   -2          -0.62439E-04   -0.13197E-04        -0.67463E-04   -0.15262E-04
 12   -1          -0.52024E-04   -0.20259E-02        -0.61070E-04   -0.21340E-02
 12    0          -0.13169E+00    0.00000E+00        -0.14487E+00    0.21730E-13
 12    1           0.52024E-04   -0.20259E-02         0.61070E-04   -0.21340E-02
 12    2          -0.62439E-04    0.13197E-04        -0.67463E-04    0.15262E-04
 12    3          -0.15170E-04    0.95738E-03        -0.21859E-04    0.87252E-03
 12    4          -0.19944E+00    0.38764E-05        -0.28060E+00    0.25207E-05
 12    5          -0.43202E-04    0.24471E-02        -0.45428E-04    0.27533E-02
 12    6          -0.41326E-04   -0.31473E-04        -0.49466E-04   -0.35233E-04
 12    7           0.10406E-03    0.33772E-02         0.11876E-03    0.38875E-02
 12    8           0.18033E+00    0.74975E-05         0.28665E+00    0.16079E-04
 12    9           0.78983E-04   -0.53085E-03         0.87705E-04   -0.91168E-03
 12   10          -0.41364E-04    0.38771E-05        -0.45520E-04    0.86936E-05
 12   11           0.18284E-04    0.90112E-03         0.19310E-04    0.87893E-03
 12   12          -0.12742E+00    0.10372E-04        -0.16137E+00    0.10902E-04

          multipole moments for atom type=    4

  l   m                   original                      plane wave
  0    0          -0.33226E+00    0.00000E+00         0.66998E+00   -0.26490E-15
  1   -1           0.00000E+00    0.85934E-04         0.62150E-16    0.67714E-04
  1    0           0.12153E-03    0.00000E+00         0.95762E-04   -0.29679E-16
  1    1           0.00000E+00    0.85934E-04        -0.33206E-16    0.67714E-04
  2   -2           0.41136E-05    0.00000E+00         0.39843E-05    0.79183E-17
  2   -1           0.00000E+00    0.91368E-03        -0.34229E-15    0.10728E-02
  2    0          -0.33588E-05    0.00000E+00        -0.32531E-05   -0.63071E-17
  2    1           0.00000E+00    0.91368E-03        -0.34831E-15    0.10728E-02
  2    2           0.41136E-05    0.00000E+00         0.39843E-05    0.67933E-17
  3   -3           0.00000E+00   -0.79742E-03        -0.12288E-16   -0.79213E-03
  3   -2           0.14613E-03    0.00000E+00         0.14249E-03   -0.58101E-16
  3   -1           0.00000E+00   -0.80252E-03        -0.13791E-15   -0.79381E-03
  3    0           0.15865E-02    0.00000E+00         0.15731E-02   -0.15846E-15
  3    1           0.00000E+00   -0.80252E-03        -0.63462E-16   -0.79381E-03
  3    2           0.14613E-03    0.00000E+00         0.14249E-03   -0.54323E-16
  3    3           0.00000E+00   -0.79742E-03        -0.83618E-16   -0.79213E-03
  4   -4          -0.17624E+00    0.00000E+00        -0.17579E+00    0.86259E-15
  4   -3           0.00000E+00   -0.18920E-02         0.17439E-15   -0.18727E-02
  4   -2           0.12262E-04    0.00000E+00         0.12181E-04   -0.69702E-18
  4   -1           0.00000E+00    0.71510E-03        -0.12932E-15    0.70782E-03
  4    0          -0.29490E+00    0.00000E+00        -0.29413E+00    0.14549E-14
  4    1           0.00000E+00    0.71510E-03        -0.13873E-16    0.70782E-03
  4    2           0.12262E-04    0.00000E+00         0.12181E-04    0.16212E-16
  4    3           0.00000E+00   -0.18920E-02         0.19904E-15   -0.18727E-02
  4    4          -0.17624E+00    0.00000E+00        -0.17579E+00    0.85908E-15
  5   -5           0.00000E+00    0.35594E-03        -0.52799E-15    0.35356E-03
  5   -4          -0.64904E-03    0.00000E+00        -0.64805E-03   -0.41200E-15
  5   -3           0.00000E+00   -0.30096E-03        -0.69121E-15   -0.30438E-03
  5   -2          -0.14430E-02    0.00000E+00        -0.14438E-02   -0.19218E-15
  5   -1           0.00000E+00   -0.16738E-02         0.62181E-17   -0.16760E-02
  5    0          -0.10154E-02    0.00000E+00        -0.10218E-02    0.96862E-15
  5    1           0.00000E+00   -0.16738E-02         0.87140E-16   -0.16760E-02
  5    2          -0.14430E-02    0.00000E+00        -0.14438E-02   -0.20975E-15
  5    3           0.00000E+00   -0.30096E-03        -0.52463E-15   -0.30438E-03
  5    4          -0.64904E-03    0.00000E+00        -0.64805E-03   -0.39848E-15
  5    5           0.00000E+00    0.35594E-03        -0.54383E-15    0.35356E-03
  6   -6          -0.29128E-05    0.00000E+00        -0.27408E-05    0.18864E-15
  6   -5           0.00000E+00   -0.82522E-03         0.76064E-15   -0.82372E-03
  6   -4           0.35139E+00    0.00000E+00         0.35518E+00   -0.17085E-14
  6   -3           0.00000E+00    0.61462E-03        -0.64217E-15    0.62049E-03
  6   -2          -0.19638E-05    0.00000E+00        -0.18478E-05    0.10700E-15
  6   -1           0.00000E+00   -0.14555E-03        -0.22347E-15   -0.13424E-03
  6    0          -0.18782E+00    0.00000E+00        -0.18985E+00    0.73193E-15
  6    1           0.00000E+00   -0.14555E-03        -0.17373E-15   -0.13424E-03
  6    2          -0.19638E-05    0.00000E+00        -0.18478E-05    0.10796E-15
  6    3           0.00000E+00    0.61462E-03        -0.84451E-15    0.62049E-03
  6    4           0.35139E+00    0.00000E+00         0.35518E+00   -0.16493E-14
  6    5           0.00000E+00   -0.82522E-03         0.68525E-15   -0.82372E-03
  6    6          -0.29128E-05    0.00000E+00        -0.27408E-05    0.13484E-15
  7   -7           0.00000E+00    0.50110E-03        -0.60948E-16    0.49719E-03
  7   -6          -0.27435E-04    0.00000E+00        -0.27636E-04    0.33740E-14
  7   -5           0.00000E+00    0.41054E-03        -0.58158E-15    0.41977E-03
  7   -4          -0.29343E-03    0.00000E+00        -0.29101E-03    0.29599E-14
  7   -3           0.00000E+00    0.71214E-03        -0.22076E-14    0.72456E-03
  7   -2          -0.55290E-03    0.00000E+00        -0.56923E-03    0.14572E-14
  7   -1           0.00000E+00    0.10001E-02         0.40965E-14    0.10135E-02
  7    0          -0.17518E-02    0.00000E+00        -0.17698E-02    0.62433E-15
  7    1           0.00000E+00    0.10001E-02         0.40660E-14    0.10135E-02
  7    2          -0.55290E-03    0.00000E+00        -0.56923E-03    0.13924E-14
  7    3           0.00000E+00    0.71214E-03        -0.20792E-14    0.72456E-03
  7    4          -0.29343E-03    0.00000E+00        -0.29101E-03    0.28745E-14
  7    5           0.00000E+00    0.41054E-03        -0.72311E-15    0.41977E-03
  7    6          -0.27435E-04    0.00000E+00        -0.27636E-04    0.33560E-14
  7    7           0.00000E+00    0.50110E-03        -0.28958E-16    0.49719E-03
  8   -8           0.10586E+00    0.00000E+00         0.10629E+00   -0.39098E-15
  8   -7           0.00000E+00    0.15662E-03        -0.68349E-15    0.16523E-03
  8   -6           0.28167E-06    0.00000E+00         0.65059E-07    0.25609E-15
  8   -5           0.00000E+00    0.12196E-02         0.54047E-15    0.12253E-02
  8   -4           0.69473E-01    0.00000E+00         0.69753E-01    0.94974E-15
  8   -3           0.00000E+00    0.56940E-03         0.19590E-15    0.57873E-03
  8   -2          -0.16762E-04    0.00000E+00        -0.16497E-04    0.14361E-14
  8   -1           0.00000E+00   -0.62754E-03         0.70328E-15   -0.63488E-03
  8    0           0.18475E+00    0.00000E+00         0.18549E+00    0.22029E-14
  8    1           0.00000E+00   -0.62754E-03        -0.61758E-15   -0.63488E-03
  8    2          -0.16762E-04    0.00000E+00        -0.16497E-04    0.18687E-14
  8    3           0.00000E+00    0.56940E-03        -0.43686E-15    0.57873E-03
  8    4           0.69473E-01    0.00000E+00         0.69753E-01    0.53253E-15
  8    5           0.00000E+00    0.12196E-02        -0.26169E-15    0.12253E-02
  8    6           0.28167E-06    0.00000E+00         0.65059E-07    0.38588E-15
  8    7           0.00000E+00    0.15662E-03         0.28603E-15    0.16523E-03
  8    8           0.10586E+00    0.00000E+00         0.10629E+00    0.45342E-15
  9   -9           0.00000E+00   -0.19200E-03        -0.65857E-14   -0.19976E-03
  9   -8           0.35198E-03    0.00000E+00         0.36122E-03   -0.64411E-14
  9   -7           0.00000E+00   -0.37990E-03        -0.81409E-14   -0.37447E-03
  9   -6           0.34994E-03    0.00000E+00         0.34122E-03   -0.42685E-14
  9   -5           0.00000E+00   -0.14361E-03        -0.55835E-14   -0.12936E-03
  9   -4           0.75237E-03    0.00000E+00         0.73011E-03   -0.67884E-14
  9   -3           0.00000E+00    0.34523E-04        -0.78147E-14    0.21809E-04
  9   -2           0.65821E-03    0.00000E+00         0.65265E-03   -0.27952E-14
  9   -1           0.00000E+00    0.10221E-02         0.52730E-14    0.10050E-02
  9    0           0.64661E-04    0.00000E+00         0.53733E-04    0.15134E-13
  9    1           0.00000E+00    0.10221E-02         0.52074E-14    0.10050E-02
  9    2           0.65821E-03    0.00000E+00         0.65265E-03   -0.27951E-14
  9    3           0.00000E+00    0.34523E-04        -0.80837E-14    0.21809E-04
  9    4           0.75237E-03    0.00000E+00         0.73011E-03   -0.66795E-14
  9    5           0.00000E+00   -0.14361E-03        -0.55501E-14   -0.12936E-03
  9    6           0.34994E-03    0.00000E+00         0.34122E-03   -0.42519E-14
  9    7           0.00000E+00   -0.37990E-03        -0.79877E-14   -0.37447E-03
  9    8           0.35198E-03    0.00000E+00         0.36122E-03   -0.62921E-14
  9    9           0.00000E+00   -0.19200E-03        -0.63602E-14   -0.19976E-03
 10  -10           0.27660E-05    0.00000E+00         0.28192E-05    0.22819E-14
 10   -9           0.00000E+00    0.39317E-03        -0.27577E-14    0.36615E-03
 10   -8          -0.12434E+00    0.00000E+00        -0.12491E+00   -0.55785E-14
 10   -7           0.00000E+00   -0.16212E-03        -0.16988E-14   -0.26116E-03
 10   -6           0.15679E-04    0.00000E+00         0.15853E-04   -0.59184E-14
 10   -5           0.00000E+00    0.13048E-03         0.11615E-14    0.16022E-03
 10   -4          -0.10446E+00    0.00000E+00        -0.10494E+00   -0.85363E-14
 10   -3           0.00000E+00   -0.46749E-03         0.70198E-14   -0.37553E-03
 10   -2          -0.10876E-05    0.00000E+00        -0.10834E-05    0.79124E-15
 10   -1           0.00000E+00   -0.18478E-03         0.43282E-14   -0.17249E-03
 10    0           0.10366E+00    0.00000E+00         0.10414E+00    0.80701E-14
 10    1           0.00000E+00   -0.18478E-03         0.61238E-14   -0.17249E-03
 10    2          -0.10876E-05    0.00000E+00        -0.10834E-05    0.15375E-14
 10    3           0.00000E+00   -0.46749E-03         0.10737E-13   -0.37553E-03
 10    4          -0.10446E+00    0.00000E+00        -0.10494E+00   -0.84503E-14
 10    5           0.00000E+00    0.13048E-03        -0.76430E-15    0.16022E-03
 10    6           0.15679E-04    0.00000E+00         0.15853E-04   -0.52577E-14
 10    7           0.00000E+00   -0.16212E-03         0.13604E-14   -0.26116E-03
 10    8          -0.12434E+00    0.00000E+00        -0.12491E+00   -0.51683E-14
 10    9           0.00000E+00    0.39317E-03        -0.65037E-14    0.36615E-03
 10   10           0.27660E-05    0.00000E+00         0.28192E-05   -0.21878E-14
 11  -11           0.00000E+00   -0.39128E-03         0.18094E-13   -0.39061E-03
 11  -10           0.60695E-04    0.00000E+00         0.80437E-04    0.35611E-14
 11   -9           0.00000E+00   -0.11909E-03         0.39991E-13   -0.84261E-04
 11   -8          -0.59183E-03    0.00000E+00        -0.63480E-03   -0.53811E-13
 11   -7           0.00000E+00   -0.75079E-03        -0.14923E-13   -0.77336E-03
 11   -6          -0.10861E-02    0.00000E+00        -0.11698E-02   -0.11121E-14
 11   -5           0.00000E+00   -0.17198E-02         0.39491E-13   -0.18445E-02
 11   -4          -0.13967E-03    0.00000E+00        -0.11500E-03   -0.12567E-13
 11   -3           0.00000E+00   -0.11465E-02         0.28667E-13   -0.12240E-02
 11   -2           0.93243E-03    0.00000E+00         0.10272E-02   -0.23074E-14
 11   -1           0.00000E+00   -0.22316E-03        -0.13878E-13   -0.25651E-03
 11    0           0.22937E-02    0.00000E+00         0.23989E-02    0.57641E-13
 11    1           0.00000E+00   -0.22316E-03        -0.14050E-13   -0.25651E-03
 11    2           0.93243E-03    0.00000E+00         0.10272E-02   -0.22461E-14
 11    3           0.00000E+00   -0.11465E-02         0.28589E-13   -0.12240E-02
 11    4          -0.13967E-03    0.00000E+00        -0.11500E-03   -0.12723E-13
 11    5           0.00000E+00   -0.17198E-02         0.39865E-13   -0.18445E-02
 11    6          -0.10861E-02    0.00000E+00        -0.11698E-02   -0.99328E-15
 11    7           0.00000E+00   -0.75079E-03        -0.14421E-13   -0.77336E-03
 11    8          -0.59183E-03    0.00000E+00        -0.63480E-03   -0.53857E-13
 11    9           0.00000E+00   -0.11909E-03         0.39916E-13   -0.84261E-04
 11   10           0.60695E-04    0.00000E+00         0.80437E-04    0.34866E-14
 11   11           0.00000E+00   -0.39128E-03         0.18289E-13   -0.39061E-03
 12  -12          -0.12741E+00    0.00000E+00        -0.16136E+00   -0.15235E-13
 12  -11           0.00000E+00    0.90438E-03         0.95948E-14    0.88487E-03
 12  -10           0.80320E-05    0.00000E+00         0.74221E-05   -0.29480E-14
 12   -9           0.00000E+00   -0.52725E-03         0.49144E-13   -0.89840E-03
 12   -8           0.18041E+00    0.00000E+00         0.28675E+00    0.12668E-12
 12   -7           0.00000E+00    0.33319E-02        -0.10379E-12    0.38377E-02
 12   -6           0.18810E-04    0.00000E+00         0.21653E-04   -0.33915E-14
 12   -5           0.00000E+00    0.23944E-02        -0.82364E-13    0.26868E-02
 12   -4          -0.19947E+00    0.00000E+00        -0.28064E+00   -0.70797E-13
 12   -3           0.00000E+00    0.96924E-03         0.12476E-13    0.88694E-03
 12   -2           0.54000E-04    0.00000E+00         0.66685E-04   -0.29930E-14
 12   -1           0.00000E+00   -0.20156E-02         0.36742E-13   -0.21203E-02
 12    0          -0.13166E+00    0.00000E+00        -0.14484E+00    0.22204E-13
 12    1           0.00000E+00   -0.20156E-02         0.35126E-13   -0.21203E-02
 12    2           0.54000E-04    0.00000E+00         0.66685E-04   -0.63804E-14
 12    3           0.00000E+00    0.96924E-03         0.80134E-14    0.88694E-03
 12    4          -0.19947E+00    0.00000E+00        -0.28064E+00   -0.71404E-13
 12    5           0.00000E+00    0.23944E-02        -0.87028E-13    0.26868E-02
 12    6           0.18810E-04    0.00000E+00         0.21653E-04   -0.35834E-14
 12    7           0.00000E+00    0.33319E-02        -0.98011E-13    0.38377E-02
 12    8           0.18041E+00    0.00000E+00         0.28675E+00    0.12478E-12
 12    9           0.00000E+00   -0.52725E-03         0.43446E-13   -0.89840E-03
 12   10           0.80320E-05    0.00000E+00         0.74221E-05   -0.42625E-14
 12   11           0.00000E+00    0.90438E-03         0.15890E-13    0.88487E-03
 12   12          -0.12741E+00    0.00000E+00        -0.16136E+00   -0.61167E-14

          multipole moments for atom type=    5

  l   m                   original                      plane wave
  0    0          -0.33226E+00    0.00000E+00         0.66998E+00   -0.24967E-15
  1   -1           0.00000E+00   -0.25616E-04         0.60623E-16   -0.25069E-04
  1    0          -0.36226E-04    0.00000E+00        -0.35453E-04   -0.27244E-16
  1    1           0.00000E+00   -0.25616E-04        -0.33218E-16   -0.25069E-04
  2   -2           0.21641E-05    0.00000E+00         0.20102E-05    0.46078E-18
  2   -1           0.00000E+00    0.90859E-03        -0.34898E-15    0.10683E-02
  2    0          -0.17670E-05    0.00000E+00        -0.16413E-05   -0.86734E-19
  2    1           0.00000E+00    0.90859E-03        -0.35507E-15    0.10683E-02
  2    2           0.21641E-05    0.00000E+00         0.20102E-05   -0.38916E-18
  3   -3           0.00000E+00   -0.17568E-03        -0.10076E-15   -0.17144E-03
  3   -2           0.79593E-04    0.00000E+00         0.79537E-04   -0.74813E-16
  3   -1           0.00000E+00   -0.23676E-03        -0.25182E-15   -0.23340E-03
  3    0           0.40145E-03    0.00000E+00         0.39381E-03   -0.34342E-15
  3    1           0.00000E+00   -0.23676E-03        -0.14667E-15   -0.23340E-03
  3    2           0.79593E-04    0.00000E+00         0.79537E-04   -0.69495E-16
  3    3           0.00000E+00   -0.17568E-03        -0.18158E-15   -0.17144E-03
  4   -4          -0.17624E+00    0.00000E+00        -0.17579E+00    0.90905E-15
  4   -3           0.00000E+00   -0.18869E-02         0.27216E-15   -0.18676E-02
  4   -2           0.39161E-05    0.00000E+00         0.37820E-05    0.38412E-17
  4   -1           0.00000E+00    0.71317E-03        -0.16657E-15    0.70588E-03
  4    0          -0.29490E+00    0.00000E+00        -0.29414E+00    0.15341E-14
  4    1           0.00000E+00    0.71317E-03        -0.50843E-16    0.70588E-03
  4    2           0.39161E-05    0.00000E+00         0.37820E-05    0.18975E-16
  4    3           0.00000E+00   -0.18869E-02         0.30341E-15   -0.18676E-02
  4    4          -0.17624E+00    0.00000E+00        -0.17579E+00    0.90620E-15
  5   -5           0.00000E+00   -0.38689E-03        -0.18253E-15   -0.38265E-03
  5   -4          -0.19696E-03    0.00000E+00        -0.19481E-03    0.33378E-15
  5   -3           0.00000E+00   -0.10869E-03        -0.98407E-16   -0.10765E-03
  5   -2          -0.73744E-05    0.00000E+00        -0.74811E-05    0.27025E-15
  5   -1           0.00000E+00   -0.36130E-03        -0.58115E-15   -0.35756E-03
  5    0          -0.71160E-03    0.00000E+00        -0.70406E-03    0.55935E-15
  5    1           0.00000E+00   -0.36130E-03        -0.50574E-15   -0.35756E-03
  5    2          -0.73744E-05    0.00000E+00        -0.74811E-05    0.26722E-15
  5    3           0.00000E+00   -0.10869E-03         0.79701E-16   -0.10765E-03
  5    4          -0.19696E-03    0.00000E+00        -0.19481E-03    0.31979E-15
  5    5           0.00000E+00   -0.38689E-03        -0.12487E-15   -0.38265E-03
  6   -6          -0.18709E-05    0.00000E+00        -0.18687E-05   -0.79866E-17
  6   -5           0.00000E+00   -0.82558E-03         0.52032E-15   -0.82394E-03
  6   -4           0.35140E+00    0.00000E+00         0.35519E+00   -0.18814E-14
  6   -3           0.00000E+00    0.62400E-03        -0.38999E-15    0.63006E-03
  6   -2          -0.12613E-05    0.00000E+00        -0.12599E-05   -0.21589E-16
  6   -1           0.00000E+00   -0.13121E-03        -0.14476E-15   -0.11941E-03
  6    0          -0.18783E+00    0.00000E+00        -0.18985E+00    0.10203E-14
  6    1           0.00000E+00   -0.13121E-03        -0.11567E-15   -0.11941E-03
  6    2          -0.12613E-05    0.00000E+00        -0.12599E-05   -0.46436E-17
  6    3           0.00000E+00    0.62400E-03        -0.59589E-15    0.63006E-03
  6    4           0.35140E+00    0.00000E+00         0.35519E+00   -0.18287E-14
  6    5           0.00000E+00   -0.82558E-03         0.43628E-15   -0.82394E-03
  6    6          -0.18709E-05    0.00000E+00        -0.18687E-05   -0.46941E-16
  7   -7           0.00000E+00    0.34273E-03        -0.62071E-15    0.33856E-03
  7   -6          -0.37891E-05    0.00000E+00        -0.41649E-05    0.36950E-15
  7   -5           0.00000E+00    0.11242E-04        -0.20662E-14    0.10618E-04
  7   -4          -0.26571E-03    0.00000E+00        -0.26355E-03    0.27681E-14
  7   -3           0.00000E+00    0.18038E-03        -0.87810E-16    0.17814E-03
  7   -2          -0.40571E-04    0.00000E+00        -0.40751E-04    0.15596E-14
  7   -1           0.00000E+00    0.35469E-03         0.24232E-14    0.35164E-03
  7    0          -0.63823E-03    0.00000E+00        -0.63085E-03   -0.60508E-15
  7    1           0.00000E+00    0.35469E-03         0.24136E-14    0.35164E-03
  7    2          -0.40571E-04    0.00000E+00        -0.40751E-04    0.16491E-14
  7    3           0.00000E+00    0.18038E-03        -0.62816E-16    0.17814E-03
  7    4          -0.26571E-03    0.00000E+00        -0.26355E-03    0.27196E-14
  7    5           0.00000E+00    0.11242E-04        -0.22013E-14    0.10618E-04
  7    6          -0.37891E-05    0.00000E+00        -0.41649E-05    0.35713E-15
  7    7           0.00000E+00    0.34273E-03        -0.60814E-15    0.33856E-03
  8   -8           0.10586E+00    0.00000E+00         0.10629E+00    0.63142E-16
  8   -7           0.00000E+00    0.15460E-03        -0.52557E-15    0.16332E-03
  8   -6          -0.97945E-06    0.00000E+00        -0.88981E-06   -0.10127E-15
  8   -5           0.00000E+00    0.12143E-02        -0.12622E-14    0.12201E-02
  8   -4           0.69479E-01    0.00000E+00         0.69760E-01    0.47196E-15
  8   -3           0.00000E+00    0.56579E-03        -0.29097E-15    0.57525E-03
  8   -2          -0.39632E-05    0.00000E+00        -0.37055E-05   -0.31234E-15
  8   -1           0.00000E+00   -0.62406E-03         0.14106E-14   -0.63151E-03
  8    0           0.18476E+00    0.00000E+00         0.18551E+00    0.75054E-15
  8    1           0.00000E+00   -0.62406E-03         0.11287E-15   -0.63151E-03
  8    2          -0.39632E-05    0.00000E+00        -0.37055E-05    0.15357E-15
  8    3           0.00000E+00    0.56579E-03        -0.94891E-15    0.57525E-03
  8    4           0.69479E-01    0.00000E+00         0.69760E-01    0.88767E-16
  8    5           0.00000E+00    0.12143E-02        -0.20346E-14    0.12201E-02
  8    6          -0.97945E-06    0.00000E+00        -0.88981E-06    0.96342E-16
  8    7           0.00000E+00    0.15460E-03         0.44901E-15    0.16332E-03
  8    8           0.10586E+00    0.00000E+00         0.10629E+00    0.92545E-15
  9   -9           0.00000E+00    0.41139E-03        -0.85530E-14    0.40726E-03
  9   -8           0.85333E-04    0.00000E+00         0.89573E-04    0.70087E-15
  9   -7           0.00000E+00    0.27022E-04        -0.76850E-14    0.20120E-04
  9   -6           0.62412E-04    0.00000E+00         0.62784E-04   -0.43986E-15
  9   -5           0.00000E+00    0.72472E-04        -0.62845E-14    0.69116E-04
  9   -4           0.31341E-03    0.00000E+00         0.31670E-03   -0.33920E-14
  9   -3           0.00000E+00    0.13798E-03        -0.27291E-14    0.13120E-03
  9   -2          -0.11204E-04    0.00000E+00        -0.11930E-04   -0.26412E-14
  9   -1           0.00000E+00    0.38880E-03        -0.15723E-14    0.38833E-03
  9    0           0.68689E-03    0.00000E+00         0.67327E-03    0.17829E-13
  9    1           0.00000E+00    0.38880E-03        -0.17772E-14    0.38833E-03
  9    2          -0.11204E-04    0.00000E+00        -0.11930E-04   -0.26906E-14
  9    3           0.00000E+00    0.13798E-03        -0.29131E-14    0.13120E-03
  9    4           0.31341E-03    0.00000E+00         0.31670E-03   -0.32899E-14
  9    5           0.00000E+00    0.72472E-04        -0.63042E-14    0.69116E-04
  9    6           0.62412E-04    0.00000E+00         0.62784E-04   -0.33583E-15
  9    7           0.00000E+00    0.27022E-04        -0.76048E-14    0.20120E-04
  9    8           0.85333E-04    0.00000E+00         0.89573E-04    0.65803E-15
  9    9           0.00000E+00    0.41139E-03        -0.82541E-14    0.40726E-03
 10  -10           0.65193E-05    0.00000E+00         0.71647E-05    0.21246E-14
 10   -9           0.00000E+00    0.39232E-03        -0.41107E-14    0.36515E-03
 10   -8          -0.12434E+00    0.00000E+00        -0.12491E+00   -0.18360E-14
 10   -7           0.00000E+00   -0.15220E-03        -0.64310E-15   -0.25090E-03
 10   -6           0.97150E-05    0.00000E+00         0.10026E-04    0.22810E-15
 10   -5           0.00000E+00    0.12567E-03        -0.14152E-14    0.15534E-03
 10   -4          -0.10446E+00    0.00000E+00        -0.10494E+00   -0.90700E-15
 10   -3           0.00000E+00   -0.47428E-03         0.39830E-14   -0.38214E-03
 10   -2           0.27786E-05    0.00000E+00         0.31813E-05   -0.51220E-15
 10   -1           0.00000E+00   -0.18789E-03        -0.89508E-15   -0.17531E-03
 10    0           0.10366E+00    0.00000E+00         0.10414E+00    0.10189E-14
 10    1           0.00000E+00   -0.18789E-03         0.83203E-15   -0.17531E-03
 10    2           0.27786E-05    0.00000E+00         0.31813E-05    0.12656E-15
 10    3           0.00000E+00   -0.47428E-03         0.77469E-14   -0.38214E-03
 10    4          -0.10446E+00    0.00000E+00        -0.10494E+00   -0.79508E-15
 10    5           0.00000E+00    0.12567E-03        -0.33292E-14    0.15534E-03
 10    6           0.97150E-05    0.00000E+00         0.10026E-04    0.10494E-14
 10    7           0.00000E+00   -0.15220E-03         0.24391E-14   -0.25090E-03
 10    8          -0.12434E+00    0.00000E+00        -0.12491E+00   -0.14326E-14
 10    9           0.00000E+00    0.39232E-03        -0.78642E-14    0.36515E-03
 10   10           0.65193E-05    0.00000E+00         0.71647E-05   -0.23330E-14
 11  -11           0.00000E+00   -0.82569E-03         0.23052E-13   -0.82657E-03
 11  -10           0.10574E-04    0.00000E+00         0.10002E-04    0.19467E-14
 11   -9           0.00000E+00   -0.54212E-03         0.56416E-13   -0.53635E-03
 11   -8           0.13230E-03    0.00000E+00         0.13419E-03   -0.73246E-13
 11   -7           0.00000E+00   -0.63021E-03        -0.19181E-13   -0.62723E-03
 11   -6          -0.22498E-04    0.00000E+00        -0.22956E-04    0.93510E-15
 11   -5           0.00000E+00   -0.48147E-03         0.52390E-13   -0.47829E-03
 11   -4           0.12924E-04    0.00000E+00         0.19047E-04   -0.18138E-13
 11   -3           0.00000E+00   -0.45096E-03         0.42321E-13   -0.45056E-03
 11   -2           0.39887E-04    0.00000E+00         0.39261E-04   -0.28906E-15
 11   -1           0.00000E+00   -0.55347E-03        -0.18532E-13   -0.55510E-03
 11    0           0.20467E-02    0.00000E+00         0.20414E-02    0.79808E-13
 11    1           0.00000E+00   -0.55347E-03        -0.18431E-13   -0.55510E-03
 11    2           0.39887E-04    0.00000E+00         0.39261E-04   -0.12978E-14
 11    3           0.00000E+00   -0.45096E-03         0.42136E-13   -0.45056E-03
 11    4           0.12924E-04    0.00000E+00         0.19047E-04   -0.18358E-13
 11    5           0.00000E+00   -0.48147E-03         0.52068E-13   -0.47829E-03
 11    6          -0.22498E-04    0.00000E+00        -0.22956E-04    0.22038E-15
 11    7           0.00000E+00   -0.63021E-03        -0.18206E-13   -0.62723E-03
 11    8           0.13230E-03    0.00000E+00         0.13419E-03   -0.73161E-13
 11    9           0.00000E+00   -0.54212E-03         0.55734E-13   -0.53635E-03
 11   10           0.10574E-04    0.00000E+00         0.10002E-04    0.10879E-14
 11   11           0.00000E+00   -0.82569E-03         0.23210E-13   -0.82657E-03
 12  -12          -0.12739E+00    0.00000E+00        -0.16133E+00   -0.13316E-13
 12  -11           0.00000E+00    0.89943E-03         0.16229E-13    0.88049E-03
 12  -10           0.20231E-04    0.00000E+00         0.20574E-04   -0.11945E-14
 12   -9           0.00000E+00   -0.52177E-03         0.68048E-13   -0.89331E-03
 12   -8           0.18046E+00    0.00000E+00         0.28680E+00    0.10871E-12
 12   -7           0.00000E+00    0.33535E-02        -0.96724E-13    0.38695E-02
 12   -6           0.16892E-04    0.00000E+00         0.17018E-04   -0.78957E-15
 12   -5           0.00000E+00    0.24250E-02        -0.67449E-13    0.27274E-02
 12   -4          -0.19951E+00    0.00000E+00        -0.28068E+00   -0.57680E-13
 12   -3           0.00000E+00    0.97226E-03         0.26350E-13    0.89200E-03
 12   -2           0.16218E-04    0.00000E+00         0.15862E-04    0.25974E-14
 12   -1           0.00000E+00   -0.20322E-02         0.19789E-13   -0.21434E-02
 12    0          -0.13164E+00    0.00000E+00        -0.14482E+00    0.26383E-13
 12    1           0.00000E+00   -0.20322E-02         0.17982E-13   -0.21434E-02
 12    2           0.16218E-04    0.00000E+00         0.15862E-04   -0.52332E-15
 12    3           0.00000E+00    0.97226E-03         0.21789E-13    0.89200E-03
 12    4          -0.19951E+00    0.00000E+00        -0.28068E+00   -0.58234E-13
 12    5           0.00000E+00    0.24250E-02        -0.72088E-13    0.27274E-02
 12    6           0.16892E-04    0.00000E+00         0.17018E-04   -0.11195E-14
 12    7           0.00000E+00    0.33535E-02        -0.90948E-13    0.38695E-02
 12    8           0.18046E+00    0.00000E+00         0.28680E+00    0.10685E-12
 12    9           0.00000E+00   -0.52177E-03         0.62331E-13   -0.89331E-03
 12   10           0.20231E-04    0.00000E+00         0.20574E-04   -0.25772E-14
 12   11           0.00000E+00    0.89943E-03         0.22501E-13    0.88049E-03
 12   12          -0.12739E+00    0.00000E+00        -0.16133E+00   -0.42416E-14

          integral of pseudo charge density inside the slab=        0.000000   0.000000

     coulomb potential in the interstitial region:

          density-coulomb potential integrals


          interstitial :                   2.7826213609E+00

          muffin tin spheres :            -2.7833005285E+03

          total density-coulomb potenti    -2780.5179071525

          density-effective potential integrals for spin  1


          interstitial :                  -4.2314470263E-01

          muffin tin spheres :            -2.9671110385E+03

          total density-effective poten   -2.9675341832E+03

          charge density-energy density integrals


          interstitial :                  -2.4596552454E+00

          muffin tin spheres :            -1.3914043453E+02

          total charge density-energy d   -1.4160008978E+02

 Updated energy parameters for spin:           1
  Atom    1 3s branch from -3.50 to  0.93 htr. ; e_l =  0.0792
  Atom    1 3p branch from -2.11 to  1.33 htr. ; e_l =  0.2425
  Atom    1 3d branch from -9.99 to  1.70 htr. ; e_l =  0.4257
  Atom    1 4f branch from -9.99 to  3.26 htr. ; e_l =  0.5954
  Atom    2 3s branch from -3.50 to  0.93 htr. ; e_l =  0.0792
  Atom    2 3p branch from -2.11 to  1.33 htr. ; e_l =  0.2425
  Atom    2 3d branch from -9.99 to  1.70 htr. ; e_l =  0.4257
  Atom    2 4f branch from -9.99 to  3.26 htr. ; e_l =  0.5954
  Atom    3 3s branch from -3.50 to  0.93 htr. ; e_l =  0.0792
  Atom    3 3p branch from -2.11 to  1.33 htr. ; e_l =  0.2425
  Atom    3 3d branch from -9.99 to  1.70 htr. ; e_l =  0.4257
  Atom    3 4f branch from -9.99 to  3.26 htr. ; e_l =  0.5954
  Atom    4 3s branch from -3.50 to  0.93 htr. ; e_l =  0.0792
  Atom    4 3p branch from -2.11 to  1.33 htr. ; e_l =  0.2425
  Atom    4 3d branch from -9.99 to  1.70 htr. ; e_l =  0.4257
  Atom    4 4f branch from -9.99 to  3.26 htr. ; e_l =  0.5954
  Atom    5 3s branch from -3.50 to  0.93 htr. ; e_l =  0.0792
  Atom    5 3p branch from -2.11 to  1.33 htr. ; e_l =  0.2425
  Atom    5 3d branch from -9.99 to  1.70 htr. ; e_l =  0.4257
  Atom    5 4f branch from -9.99 to  3.26 htr. ; e_l =  0.5954

              basis set size:
      jsp    ikpt     nv      LOs  overall
       1       1     966       0     966
       1       2     978       0     978
       1       3     972       0     972
       1       4     972       0     972
       1       5     978       0     978
       1       6     960       0     960
       1       7     971       0     971
       1       8     974       0     974
       1       9     972       0     972
       1      10     971       0     971
       1      11     974       0     974
       1      12     974       0     974
       1      13     972       0     972
       1      14     974       0     974
       1      15     960       0     960
       1      16     953       0     953
       1      17     960       0     960
       1      18     974       0     974
       1      19     971       0     971
       1      20     960       0     960


 fermi energy and band-weighting factors:
at   0.37500   0.37500   0.37500   k-weight:    0.031250
   19 eigenvalues :
   -0.087388   -0.026147    0.093987    0.094069    0.094152    0.113315    0.113396    0.113476
    0.211897    0.211984    0.212070    0.306565    0.306672    0.306777    0.327699    0.354218
    0.354290    0.354358    0.485592
at   0.12500   0.37500   0.37500   k-weight:    0.031250
   19 eigenvalues :
   -0.087386    0.014272    0.034273    0.054370    0.054371    0.094157    0.188112    0.188114
    0.211527    0.250283    0.250285    0.278974    0.278975    0.288866    0.304625    0.304625
    0.397207    0.397209    0.428628
at   0.12500   0.50000   0.50000   k-weight:    0.031250
   19 eigenvalues :
   -0.056672   -0.016025    0.004200    0.044369    0.044369    0.084233    0.216843    0.216845
    0.255347    0.255349    0.274817    0.308310    0.308315    0.313088    0.313091    0.351246
    0.351929    0.351933    0.368251
at   0.62500   0.37500   0.37500   k-weight:    0.031250
   19 eigenvalues :
   -0.056676   -0.036300    0.004186    0.064253    0.064254    0.162295    0.162295    0.182178
    0.201941    0.201941    0.217405    0.310354    0.332021    0.332021    0.355077    0.393149
    0.400442    0.400447    0.422813
at   0.37500   0.12500   0.37500   k-weight:    0.062500
   19 eigenvalues :
   -0.087386    0.014275    0.034268    0.054313    0.054431    0.094155    0.188061    0.188162
    0.211533    0.250219    0.250350    0.278905    0.279042    0.288871    0.304591    0.304653
    0.397160    0.397256    0.428628
at   0.12500   0.12500   0.37500   k-weight:    0.062500
   19 eigenvalues :
   -0.097667    0.004200    0.044375    0.103471    0.103586    0.123579    0.123694    0.163339
    0.163457    0.178480    0.241124    0.269161    0.279798    0.299308    0.342773    0.342926
    0.370590    0.370738    0.459029
at   0.12500   0.25000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.077128   -0.016013    0.024316    0.044285    0.103968    0.123243    0.143237    0.182470
    0.197632    0.221211    0.239915    0.291176    0.298336    0.312650    0.336692    0.362235
    0.388530    0.407574    0.420449
at   0.62500   0.25000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.046480   -0.026145   -0.005909    0.014261    0.094068    0.133529    0.152663    0.191474
    0.226997    0.246063    0.265164    0.284364    0.319720    0.339342    0.356612    0.360682
    0.377370    0.394787    0.398707
at   0.37500   0.00000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.056672   -0.016024    0.004200    0.044311    0.044429    0.084231    0.216795    0.216898
    0.255281    0.255396    0.274820    0.308285    0.308356    0.313006    0.313174    0.351232
    0.351892    0.351979    0.368256
at   0.12500  -0.12500   0.37500   k-weight:    0.062500
   19 eigenvalues :
   -0.077128   -0.016013    0.024314    0.044287    0.103967    0.123244    0.143242    0.182463
    0.197626    0.221210    0.239918    0.291184    0.298338    0.312651    0.336690    0.362222
    0.388532    0.407585    0.420445
at   0.12500   0.00000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.066891   -0.046478    0.054277    0.074155    0.074272    0.133006    0.133120    0.152544
    0.192638    0.249951    0.250078    0.269340    0.269473    0.326299    0.372912    0.373022
    0.384217    0.392158    0.440298
at   0.37500   0.12500   0.62500   k-weight:    0.062500
   19 eigenvalues :
   -0.046478   -0.026149   -0.005906    0.014262    0.094067    0.133530    0.152664    0.191471
    0.226997    0.246059    0.265162    0.284363    0.319728    0.339343    0.356605    0.360681
    0.377372    0.394796    0.398708
at   0.37500   0.37500   0.62500   k-weight:    0.062500
   19 eigenvalues :
   -0.056675   -0.036301    0.004185    0.064196    0.064313    0.162239    0.162353    0.182171
    0.201879    0.201996    0.217414    0.310358    0.331937    0.332109    0.355077    0.393149
    0.400394    0.400500    0.422743
at   0.12500   0.37500   0.62500   k-weight:    0.062500
   19 eigenvalues :
   -0.046477   -0.026147   -0.005912    0.014264    0.094069    0.133528    0.152666    0.191471
    0.226994    0.246063    0.265158    0.284362    0.319731    0.339349    0.356606    0.360680
    0.377364    0.394784    0.398720
at   0.37500   0.25000   0.25000   k-weight:    0.031250
   19 eigenvalues :
   -0.097668    0.004200    0.044375    0.103526    0.103528    0.123634    0.123635    0.163402
    0.163402    0.178477    0.241127    0.269176    0.279797    0.299291    0.342860    0.342861
    0.370653    0.370653    0.459041
at   0.12500   0.12500   0.12500   k-weight:    0.031250
   19 eigenvalues :
   -0.118293    0.064376    0.103959    0.104040    0.104123    0.143732    0.143820    0.143898
    0.159121    0.159190    0.159264    0.182970    0.250478    0.250551    0.250626    0.423997
    0.424104    0.424210    0.489216
at   0.12500   0.25000   0.25000   k-weight:    0.031250
   19 eigenvalues :
   -0.107969    0.034372    0.074316    0.074317    0.093645    0.113890    0.153574    0.168840
    0.168843    0.192634    0.192637    0.231557    0.260304    0.260304    0.333927    0.360626
    0.360628    0.433616    0.449730
at   0.37500   0.50000   0.50000   k-weight:    0.031250
   19 eigenvalues :
   -0.066893   -0.046476    0.054278    0.074211    0.074212    0.133063    0.133063    0.152540
    0.192641    0.250019    0.250020    0.269409    0.269409    0.326303    0.372963    0.372963
    0.384211    0.392156    0.440299
at   0.37500   0.25000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.077129   -0.016012    0.024315    0.044286    0.103966    0.123242    0.143238    0.182470
    0.197625    0.221213    0.239928    0.291170    0.298339    0.312659    0.336690    0.362217
    0.388538    0.407582    0.420445
at   0.12500   0.00000   0.25000   k-weight:    0.062500
   19 eigenvalues :
   -0.107969    0.034372    0.074257    0.074374    0.093650    0.113886    0.153573    0.168795
    0.168896    0.192571    0.192693    0.231557    0.260248    0.260357    0.333926    0.360579
    0.360681    0.433618    0.449682

FERMIE:
          first approx. to ef    (T=0)  :   0.284362 htr   (energy of the highest occ. eigenvalue)
          number of occ. states  (T=0)  :        243
          first approx. to seigv (T=0)  :   2.960728 htr
          sum of weights of occ. states :  12.031250
          sum of semicore eigenvalues   :   0.000000 htr
          sum of semicore charge        :   0.000000 e



FERHIS:  Fermi-Energy by histogram:

          bandgap                     :   0.000001 htr
          charge neutrality (T=0)     :   0.062500    (zero if the highest occ. eigenvalue is "entirely" occupied)

     EF_NEWTON:  Adjust Fermi-Energy by Newton-Method.

               Number of iterations needed  :   5
               The error in the weight is   :  0.81601E-14
               The error in ef is           : -0.21825E-15 htr


     -->  new fermi energy            :   0.282992 htr
          valence charge              :  24.000000 e
          actual charge blw ef-8kt    :  23.375000 e
          actual charge blw ef+8kt    :  24.000000 e
          number of occ. states       :       250
          sum of the valence weights  :   12.000000
          entropy         :   0.257920 *kb htr/K =   0.00000 htr/K

          sum of val. single particle energies:         2.9430275011 htr



          valence density: spin= 1


 wavefunction parameters for atom type    1:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07917        3.7080513E-01  -1.8131042E-01    2       -3.5047736E-01  -6.9162491E-01    2   2.1610037E-01   3.2000326E-01
  1   0.24248       -4.3432487E-01   8.8825782E-02    1        2.9194461E-01   6.7709663E-01    2   1.5126536E-01   3.2001211E-01
  2   0.42569        5.0608075E-01   7.5220201E-02    0       -2.5109831E-01  -6.6965358E-01    1   1.1758126E-01   3.2001112E-01
  3   0.59536        6.5506774E-01   4.5151392E-01    0       -1.3505301E-01  -5.8160062E-01    1   2.5533088E-02   3.2000949E-01
  4   0.59536        7.6978322E-01   9.3981930E-01    0       -9.0530868E-02  -5.2623462E-01    1   9.4342271E-03   3.2000392E-01
  5   0.59536        8.6089128E-01   1.4590659E+00    0       -6.7622321E-02  -4.8631288E-01    1   4.5182834E-03   3.1999709E-01
  6   0.59536        9.3961958E-01   2.0139851E+00    0       -5.3473781E-02  -4.5516753E-01    1   2.4861011E-03   3.1998892E-01
  7   0.59536        1.0103578E+00   2.6048193E+00    0       -4.3854360E-02  -4.2976072E-01    1   1.4962935E-03   3.1997939E-01
  8   0.59536        1.0753474E+00   3.2306636E+00    0       -3.6903756E-02  -4.0841883E-01    1   9.6006578E-04   3.1996850E-01
  9   0.59536        1.1359179E+00   3.8903062E+00    0       -3.1662409E-02  -3.9010978E-01    1   6.4661070E-04   3.1995623E-01
 10   0.59536        1.1929374E+00   4.5824935E+00    0       -2.7581700E-02  -3.7414834E-01    1   4.5249123E-04   3.1994258E-01
 11   0.59536        1.2470119E+00   5.3060210E+00    0       -2.4324382E-02  -3.6005538E-01    1   3.2666345E-04   3.1992767E-01
 12   0.59536        1.2985859E+00   6.0597629E+00    0       -2.1671360E-02  -3.4748154E-01    1   2.4201213E-04   3.1991134E-01


 wavefunction parameters for atom type    2:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07917        3.7080460E-01  -1.8131099E-01    2       -3.5047791E-01  -6.9162509E-01    2   2.1610107E-01   3.2000326E-01
  1   0.24248       -4.3432434E-01   8.8826549E-02    1        2.9194512E-01   6.7709683E-01    2   1.5126591E-01   3.2001211E-01
  2   0.42570        5.0608026E-01   7.5219358E-02    0       -2.5109880E-01  -6.6965388E-01    1   1.1758177E-01   3.2001112E-01
  3   0.59536        6.5506755E-01   4.5151337E-01    0       -1.3505311E-01  -5.8160075E-01    1   2.5533137E-02   3.2000949E-01
  4   0.59536        7.6978312E-01   9.3981890E-01    0       -9.0530905E-02  -5.2623469E-01    1   9.4342370E-03   3.2000392E-01
  5   0.59536        8.6089121E-01   1.4590656E+00    0       -6.7622338E-02  -4.8631292E-01    1   4.5182864E-03   3.1999709E-01
  6   0.59536        9.3961953E-01   2.0139849E+00    0       -5.3473790E-02  -4.5516756E-01    1   2.4861022E-03   3.1998892E-01
  7   0.59536        1.0103577E+00   2.6048191E+00    0       -4.3854365E-02  -4.2976074E-01    1   1.4962940E-03   3.1997939E-01
  8   0.59536        1.0753474E+00   3.2306634E+00    0       -3.6903760E-02  -4.0841884E-01    1   9.6006601E-04   3.1996850E-01
  9   0.59536        1.1359179E+00   3.8903060E+00    0       -3.1662411E-02  -3.9010979E-01    1   6.4661082E-04   3.1995623E-01
 10   0.59536        1.1929374E+00   4.5824934E+00    0       -2.7581702E-02  -3.7414834E-01    1   4.5249130E-04   3.1994258E-01
 11   0.59536        1.2470119E+00   5.3060209E+00    0       -2.4324383E-02  -3.6005539E-01    1   3.2666349E-04   3.1992767E-01
 12   0.59536        1.2985859E+00   6.0597628E+00    0       -2.1671361E-02  -3.4748154E-01    1   2.4201215E-04   3.1991134E-01


 wavefunction parameters for atom type    3:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07918        3.7080380E-01  -1.8131189E-01    2       -3.5047871E-01  -6.9162533E-01    2   2.1610208E-01   3.2000326E-01
  1   0.24248       -4.3432355E-01   8.8827727E-02    1        2.9194587E-01   6.7709712E-01    2   1.5126670E-01   3.2001211E-01
  2   0.42570        5.0607952E-01   7.5218039E-02    0       -2.5109952E-01  -6.6965431E-01    1   1.1758252E-01   3.2001112E-01
  3   0.59537        6.5506724E-01   4.5151246E-01    0       -1.3505327E-01  -5.8160095E-01    1   2.5533210E-02   3.2000949E-01
  4   0.59537        7.6978295E-01   9.3981824E-01    0       -9.0530964E-02  -5.2623480E-01    1   9.4342524E-03   3.2000392E-01
  5   0.59537        8.6089111E-01   1.4590651E+00    0       -6.7622365E-02  -4.8631299E-01    1   4.5182911E-03   3.1999709E-01
  6   0.59537        9.3961946E-01   2.0139845E+00    0       -5.3473804E-02  -4.5516760E-01    1   2.4861040E-03   3.1998892E-01
  7   0.59537        1.0103577E+00   2.6048187E+00    0       -4.3854374E-02  -4.2976077E-01    1   1.4962948E-03   3.1997939E-01
  8   0.59537        1.0753473E+00   3.2306631E+00    0       -3.6903765E-02  -4.0841886E-01    1   9.6006639E-04   3.1996850E-01
  9   0.59537        1.1359179E+00   3.8903058E+00    0       -3.1662414E-02  -3.9010981E-01    1   6.4661102E-04   3.1995623E-01
 10   0.59537        1.1929374E+00   4.5824931E+00    0       -2.7581704E-02  -3.7414835E-01    1   4.5249141E-04   3.1994258E-01
 11   0.59537        1.2470119E+00   5.3060207E+00    0       -2.4324385E-02  -3.6005540E-01    1   3.2666355E-04   3.1992767E-01
 12   0.59537        1.2985859E+00   6.0597626E+00    0       -2.1671362E-02  -3.4748155E-01    1   2.4201219E-04   3.1991134E-01


 wavefunction parameters for atom type    4:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07918        3.7080357E-01  -1.8131216E-01    2       -3.5047895E-01  -6.9162541E-01    2   2.1610238E-01   3.2000326E-01
  1   0.24249       -4.3432332E-01   8.8828083E-02    1        2.9194609E-01   6.7709721E-01    2   1.5126694E-01   3.2001211E-01
  2   0.42570        5.0607930E-01   7.5217641E-02    0       -2.5109974E-01  -6.6965444E-01    1   1.1758275E-01   3.2001112E-01
  3   0.59537        6.5506714E-01   4.5151219E-01    0       -1.3505332E-01  -5.8160101E-01    1   2.5533233E-02   3.2000949E-01
  4   0.59537        7.6978290E-01   9.3981804E-01    0       -9.0530982E-02  -5.2623483E-01    1   9.4342570E-03   3.2000392E-01
  5   0.59537        8.6089107E-01   1.4590649E+00    0       -6.7622374E-02  -4.8631301E-01    1   4.5182925E-03   3.1999709E-01
  6   0.59537        9.3961944E-01   2.0139843E+00    0       -5.3473809E-02  -4.5516761E-01    1   2.4861046E-03   3.1998892E-01
  7   0.59537        1.0103576E+00   2.6048186E+00    0       -4.3854376E-02  -4.2976078E-01    1   1.4962950E-03   3.1997939E-01
  8   0.59537        1.0753473E+00   3.2306630E+00    0       -3.6903767E-02  -4.0841887E-01    1   9.6006650E-04   3.1996850E-01
  9   0.59537        1.1359179E+00   3.8903057E+00    0       -3.1662415E-02  -3.9010981E-01    1   6.4661108E-04   3.1995623E-01
 10   0.59537        1.1929374E+00   4.5824931E+00    0       -2.7581705E-02  -3.7414836E-01    1   4.5249144E-04   3.1994258E-01
 11   0.59537        1.2470119E+00   5.3060206E+00    0       -2.4324385E-02  -3.6005540E-01    1   3.2666357E-04   3.1992767E-01
 12   0.59537        1.2985859E+00   6.0597626E+00    0       -2.1671362E-02  -3.4748155E-01    1   2.4201220E-04   3.1991134E-01


 wavefunction parameters for atom type    5:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07918        3.7080372E-01  -1.8131197E-01    2       -3.5047880E-01  -6.9162536E-01    2   2.1610219E-01   3.2000326E-01
  1   0.24248       -4.3432348E-01   8.8827838E-02    1        2.9194594E-01   6.7709715E-01    2   1.5126678E-01   3.2001211E-01
  2   0.42570        5.0607945E-01   7.5217918E-02    0       -2.5109960E-01  -6.6965436E-01    1   1.1758260E-01   3.2001112E-01
  3   0.59537        6.5506721E-01   4.5151239E-01    0       -1.3505329E-01  -5.8160097E-01    1   2.5533218E-02   3.2000949E-01
  4   0.59537        7.6978293E-01   9.3981819E-01    0       -9.0530970E-02  -5.2623481E-01    1   9.4342538E-03   3.2000392E-01
  5   0.59537        8.6089110E-01   1.4590651E+00    0       -6.7622368E-02  -4.8631300E-01    1   4.5182915E-03   3.1999709E-01
  6   0.59537        9.3961945E-01   2.0139844E+00    0       -5.3473806E-02  -4.5516760E-01    1   2.4861042E-03   3.1998892E-01
  7   0.59537        1.0103577E+00   2.6048187E+00    0       -4.3854374E-02  -4.2976077E-01    1   1.4962948E-03   3.1997939E-01
  8   0.59537        1.0753473E+00   3.2306631E+00    0       -3.6903765E-02  -4.0841886E-01    1   9.6006642E-04   3.1996850E-01
  9   0.59537        1.1359179E+00   3.8903058E+00    0       -3.1662415E-02  -3.9010981E-01    1   6.4661103E-04   3.1995623E-01
 10   0.59537        1.1929374E+00   4.5824931E+00    0       -2.7581704E-02  -3.7414835E-01    1   4.5249141E-04   3.1994258E-01
 11   0.59537        1.2470119E+00   5.3060206E+00    0       -2.4324385E-02  -3.6005540E-01    1   3.2666356E-04   3.1992767E-01
 12   0.59537        1.2985859E+00   6.0597626E+00    0       -2.1671362E-02  -3.4748155E-01    1   2.4201219E-04   3.1991134E-01

     l-like charge
     atom     s        p        d        f        total
 -->  1    0.82541  0.82012  0.16630  0.01108    1.82379
 -->  2    0.82541  0.82010  0.16630  0.01108    1.82377
 -->  3    0.82540  0.82008  0.16629  0.01108    1.82374
 -->  4    0.82540  0.82007  0.16629  0.01108    1.82373
 -->  5    0.82540  0.82007  0.16629  0.01108    1.82373

 FORCES: EQUATION A8 FOR ATOM TYPE   1
 FX_A8=  0.000000  0.000000 FY_A8= -0.000882  0.000000 FZ_A8= -0.000882  0.000000
 FORCES: EQUATION A8 FOR ATOM TYPE   2
 FX_A8=  0.000000  0.000000 FY_A8=  0.000553  0.000000 FZ_A8=  0.000553  0.000000
 FORCES: EQUATION A8 FOR ATOM TYPE   3
 FX_A8=  0.000304  0.000000 FY_A8= -0.000046  0.000000 FZ_A8=  0.000247  0.000000
 FORCES: EQUATION A8 FOR ATOM TYPE   4
 FX_A8=  0.000000  0.000000 FY_A8= -0.000066  0.000000 FZ_A8= -0.000066  0.000000
 FORCES: EQUATION A8 FOR ATOM TYPE   5
 FX_A8=  0.000000  0.000000 FY_A8= -0.000009  0.000000 FZ_A8= -0.000009  0.000000

 FORCES: EQUATION A12 FOR ATOM TYPE   1
 FX_A12=  0.000000  0.000000 FY_A12=  0.001684  0.000000 FZ_A12=  0.001684  0.000000
 FORCES: EQUATION A12 FOR ATOM TYPE   2
 FX_A12=  0.000000  0.000000 FY_A12= -0.000999  0.000000 FZ_A12= -0.000999  0.000000
 FORCES: EQUATION A12 FOR ATOM TYPE   3
 FX_A12= -0.000542  0.000000 FY_A12=  0.000071  0.000000 FZ_A12= -0.000455  0.000000
 FORCES: EQUATION A12 FOR ATOM TYPE   4
 FX_A12=  0.000000  0.000000 FY_A12=  0.000085  0.000000 FZ_A12=  0.000085  0.000000
 FORCES: EQUATION A12 FOR ATOM TYPE   5
 FX_A12=  0.000000  0.000000 FY_A12= -0.000002  0.000000 FZ_A12= -0.000002  0.000000

 FORCES: EQUATION A21 FOR ATOM TYPE   1
 FX_A21=  0.000000  0.000000 FY_A21= -0.000750  0.000000 FZ_A21= -0.000750  0.000000
 FORCES: EQUATION A21 FOR ATOM TYPE   2
 FX_A21=  0.000000  0.000000 FY_A21=  0.000414  0.000000 FZ_A21=  0.000414  0.000000
 FORCES: EQUATION A21 FOR ATOM TYPE   3
 FX_A21=  0.000219  0.000000 FY_A21= -0.000023  0.000000 FZ_A21=  0.000193  0.000000
 FORCES: EQUATION A21 FOR ATOM TYPE   4
 FX_A21=  0.000000  0.000000 FY_A21= -0.000017  0.000000 FZ_A21= -0.000017  0.000000
 FORCES: EQUATION A21 FOR ATOM TYPE   5
 FX_A21=  0.000000  0.000000 FY_A21=  0.000013  0.000000 FZ_A21=  0.000013  0.000000

          total charge for spin  1=   24.000000
          interst. charge =       9.410047
          mt charge=              1.823790    1.823766    1.823735    1.823726

          mt charge=              1.823731

          total charge  =   24.000000


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    1  (spin 1)
          kinetic energy=  0.239028865966E+03     sum of the eigenvalues= -0.129193450604E+03
          0.00159165  electrons lost from core.


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    2  (spin 1)
          kinetic energy=  0.239028880915E+03     sum of the eigenvalues= -0.129193461967E+03
          0.00159164  electrons lost from core.


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    3  (spin 1)
          kinetic energy=  0.239028895692E+03     sum of the eigenvalues= -0.129193473852E+03
          0.00159163  electrons lost from core.


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    4  (spin 1)
          kinetic energy=  0.239028900208E+03     sum of the eigenvalues= -0.129193475630E+03
          0.00159163  electrons lost from core.


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    5  (spin 1)
          kinetic energy=  0.239028898073E+03     sum of the eigenvalues= -0.129193472522E+03
          0.00159163  electrons lost from core.

          total charge for spin  1=  104.000000
          interst. charge =       9.422407
          mt charge=             11.822245   11.822221   11.822190   11.822181

          mt charge=             11.822186

          total charge  =  104.000000

          zc=   104.000000     qfix=    1.000000



     t o t a l  e n e r g y

          sum of eigenvalues =             -1030.6047286289

          density-coulomb potential int    -2780.5179071525

          density-effective potential i    -2967.5341832472

          charge density-ex.-corr.energ     -141.6000897784

 FORCES: EQUATION A3 FOR ATOM TYPE   1
 FX_A3=  0.000000  0.000000 FY_A3=  0.001497  0.000000 FZ_A3=  0.001497  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   2
 FX_A3=  0.000000  0.000000 FY_A3= -0.000284  0.000000 FZ_A3= -0.000284  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   3
 FX_A3= -0.000020  0.000000 FY_A3= -0.000236  0.000000 FZ_A3= -0.000254  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   4
 FX_A3=  0.000000  0.000000 FY_A3= -0.000085  0.000000 FZ_A3= -0.000085  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   5
 FX_A3=  0.000000  0.000000 FY_A3= -0.000149  0.000000 FZ_A3= -0.000149  0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   1
 FX_IS=  0.000000  0.000000 FY_IS=  0.000003  0.000000 FZ_IS=  0.000003  0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   1
 FX_MT=  0.000000  0.000000 FY_MT=  0.000000  0.000000 FZ_MT=  0.000001  0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   2
 FX_IS=  0.000000  0.000000 FY_IS= -0.000002  0.000000 FZ_IS= -0.000002  0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   2
 FX_MT=  0.000000  0.000000 FY_MT=  0.000000  0.000000 FZ_MT=  0.000000  0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   3
 FX_IS= -0.000001  0.000000 FY_IS=  0.000000  0.000000 FZ_IS= -0.000001  0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   3
 FX_MT=  0.000000  0.000000 FY_MT=  0.000000  0.000000 FZ_MT=  0.000000  0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   4
 FX_IS=  0.000000  0.000000 FY_IS=  0.000000  0.000000 FZ_IS=  0.000000  0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   4
 FX_MT=  0.000000  0.000000 FY_MT=  0.000016  0.000000 FZ_MT= -0.000001  0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   5
 FX_IS=  0.000000  0.000000 FY_IS=  0.000000  0.000000 FZ_IS=  0.000000  0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   5
 FX_MT=  0.000000  0.000000 FY_MT=  0.000015  0.000000 FZ_MT=  0.000000  0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   1
 FX_A4=  0.000000  0.000000 FY_A4= -0.002106  0.000000 FZ_A4= -0.002106  0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   2
 FX_A4=  0.000000  0.000000 FY_A4=  0.000645  0.000000 FZ_A4=  0.000645  0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   3
 FX_A4=  0.000218  0.000000 FY_A4=  0.000195  0.000000 FZ_A4=  0.000418  0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   4
 FX_A4=  0.000000  0.000000 FY_A4=  0.000067  0.000000 FZ_A4=  0.000067  0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   5
 FX_A4=  0.000000  0.000000 FY_A4=  0.000166  0.000000 FZ_A4=  0.000166  0.000000

          el.-nucl. inter. diff. m.t.        287.8388099487

          Madelung term for atom type:        -4.7191523684

          el.-nucl. inter. diff. m.t.        287.8387214009

          Madelung term for atom type:        -4.7192299587

          el.-nucl. inter. diff. m.t.       1151.3544330980

          Madelung term for atom type:       -18.8773258600

          el.-nucl. inter. diff. m.t.        287.8385745203

          Madelung term for atom type:        -4.7193630647

          el.-nucl. inter. diff. m.t.        287.8385932194

          Madelung term for atom type:        -4.7193467821


 ---->    total energy=                    -1935.3931389578 htr


 ---->    (input%tkb*entropy) TS=              0.0002579199 htr


 ---->    free energy=                     -1935.3933968777 htr


      extrapolation for T->0
 ---->    total electron energy=           -1935.3932679177 htr

 FORCES: SURFACE CORRECTION FOR ATOM TYPE   1
 FX_SF=  0.000000  0.000000 FY_SF= -0.000001  0.000000 FZ_SF= -0.000001  0.000000
 FORCES: SURFACE CORRECTION FOR ATOM TYPE   2
 FX_SF=  0.000000  0.000000 FY_SF=  0.000000  0.000000 FZ_SF=  0.000000  0.000000
 FORCES: SURFACE CORRECTION FOR ATOM TYPE   3
 FX_SF=  0.000000  0.000000 FY_SF=  0.000000  0.000000 FZ_SF=  0.000000  0.000000
 FORCES: SURFACE CORRECTION FOR ATOM TYPE   4
 FX_SF=  0.000000  0.000000 FY_SF=  0.000000  0.000000 FZ_SF=  0.000000  0.000000
 FORCES: SURFACE CORRECTION FOR ATOM TYPE   5
 FX_SF=  0.000000  0.000000 FY_SF=  0.000000  0.000000 FZ_SF=  0.000000  0.000000

 ***** TOTAL FORCES ON ATOMS *****

 TOTAL FORCE FOR ATOM TYPE=  1  X=  0.000   Y=  0.014   Z=  0.014
                       FX_TOT= 0.000000 FY_TOT=-0.000554 FZ_TOT=-0.000554
 TOTAL FORCE FOR ATOM TYPE=  2  X=  0.000   Y=  3.828   Z=  3.828
                       FX_TOT= 0.000000 FY_TOT= 0.000327 FZ_TOT= 0.000327
 TOTAL FORCE FOR ATOM TYPE=  3  X=  3.828   Y=  0.000   Z=  3.828
                       FX_TOT= 0.000178 FY_TOT=-0.000037 FZ_TOT= 0.000149
 TOTAL FORCE FOR ATOM TYPE=  4  X=  7.656   Y=  3.828   Z=  3.828
                       FX_TOT= 0.000000 FY_TOT= 0.000001 FZ_TOT=-0.000016
 TOTAL FORCE FOR ATOM TYPE=  5  X=  7.656   Y=  7.656   Z=  7.656
                       FX_TOT= 0.000000 FY_TOT= 0.000033 FZ_TOT= 0.000018
No new postions, force convergence required= 0.00001; max force distance= 0.00055
 Type:           1  l:           0
Old: 0.07917 new: 0.07826 diff: 0.00091
 Type:           1  l:           1
Old: 0.24248 new: 0.15317 diff: 0.08930
 Type:           1  l:           2
Old: 0.42569 new: 0.19254 diff: 0.23315
 Type:           1  l:           3
Old: 0.59536 new: 0.19827 diff: 0.39709
 Type:           2  l:           0
Old: 0.07917 new: 0.07826 diff: 0.00091
 Type:           2  l:           1
Old: 0.24248 new: 0.15317 diff: 0.08931
 Type:           2  l:           2
Old: 0.42570 new: 0.19255 diff: 0.23315
 Type:           2  l:           3
Old: 0.59536 new: 0.19827 diff: 0.39710
 Type:           3  l:           0
Old: 0.07918 new: 0.07826 diff: 0.00092
 Type:           3  l:           1
Old: 0.24248 new: 0.15318 diff: 0.08931
 Type:           3  l:           2
Old: 0.42570 new: 0.19255 diff: 0.23316
 Type:           3  l:           3
Old: 0.59537 new: 0.19827 diff: 0.39710
 Type:           4  l:           0
Old: 0.07918 new: 0.07826 diff: 0.00092
 Type:           4  l:           1
Old: 0.24249 new: 0.15318 diff: 0.08931
 Type:           4  l:           2
Old: 0.42570 new: 0.19255 diff: 0.23316
 Type:           4  l:           3
Old: 0.59537 new: 0.19827 diff: 0.39710
 Type:           5  l:           0
Old: 0.07918 new: 0.07826 diff: 0.00092
 Type:           5  l:           1
Old: 0.24248 new: 0.15318 diff: 0.08931
 Type:           5  l:           2
Old: 0.42570 new: 0.19255 diff: 0.23316
 Type:           5  l:           3
Old: 0.59537 new: 0.19827 diff: 0.39710
 Max. mismatch of energy parameters:    0.397102

---->    distance of charge densities for spin  1                 it=   14:     0.000005 me/bohr**3
GENERALIZED ANDERSON MIXING: alpha=   0.05000 History-length=0

     ******* it=  1  is completed********



             iter=      2


          p o t e n t i a l   g e n e r a t o r


          multipole moments for atom type=    1

  l   m                   original                      plane wave
  0    0          -0.33224E+00    0.00000E+00         0.67000E+00   -0.26694E-15
  1   -1           0.00000E+00    0.19446E-02         0.26405E-16    0.14050E-02
  1    0           0.27500E-02    0.00000E+00         0.19870E-02   -0.56927E-16
  1    1           0.00000E+00    0.19446E-02         0.26405E-16    0.14050E-02
  2   -2           0.94631E-05    0.00000E+00         0.93531E-05   -0.16227E-17
  2   -1           0.00000E+00    0.92538E-03        -0.37770E-15    0.10816E-02
  2    0          -0.77266E-05    0.00000E+00        -0.76367E-05    0.18569E-17
  2    1           0.00000E+00    0.92538E-03        -0.38353E-15    0.10816E-02
  2    2           0.94631E-05    0.00000E+00         0.93531E-05   -0.27384E-17
  3   -3           0.00000E+00    0.21594E-02        -0.73391E-17    0.21120E-02
  3   -2          -0.43919E-04    0.00000E+00        -0.43017E-04   -0.55077E-16
  3   -1           0.00000E+00    0.17282E-02        -0.58280E-16    0.16904E-02
  3    0          -0.39109E-02    0.00000E+00        -0.38252E-02   -0.48111E-16
  3    1           0.00000E+00    0.17282E-02        -0.60017E-16    0.16904E-02
  3    2          -0.43919E-04    0.00000E+00        -0.43017E-04   -0.51091E-16
  3    3           0.00000E+00    0.21594E-02        -0.69922E-17    0.21120E-02
  4   -4          -0.17623E+00    0.00000E+00        -0.17577E+00    0.76472E-15
  4   -3           0.00000E+00   -0.19520E-02         0.24573E-15   -0.19333E-02
  4   -2          -0.21971E-04    0.00000E+00        -0.21872E-04    0.10429E-16
  4   -1           0.00000E+00    0.73780E-03        -0.15482E-15    0.73071E-03
  4    0          -0.29492E+00    0.00000E+00        -0.29415E+00    0.12991E-14
  4    1           0.00000E+00    0.73780E-03        -0.41703E-16    0.73071E-03
  4    2          -0.21971E-04    0.00000E+00        -0.21872E-04    0.26973E-16
  4    3           0.00000E+00   -0.19520E-02         0.26865E-15   -0.19333E-02
  4    4          -0.17623E+00    0.00000E+00        -0.17577E+00    0.76076E-15
  5   -5           0.00000E+00   -0.58448E-03        -0.73616E-15   -0.58853E-03
  5   -4           0.47207E-02    0.00000E+00         0.47817E-02   -0.16323E-15
  5   -3           0.00000E+00   -0.48778E-02        -0.90266E-15   -0.49383E-02
  5   -2           0.10442E-04    0.00000E+00         0.10509E-04    0.22770E-15
  5   -1           0.00000E+00    0.16688E-02        -0.67525E-15    0.16927E-02
  5    0          -0.30446E-02    0.00000E+00        -0.30769E-02    0.19183E-14
  5    1           0.00000E+00    0.16688E-02        -0.65943E-15    0.16927E-02
  5    2           0.10442E-04    0.00000E+00         0.10509E-04    0.22332E-15
  5    3           0.00000E+00   -0.48778E-02        -0.89531E-15   -0.49383E-02
  5    4           0.47207E-02    0.00000E+00         0.47817E-02   -0.14946E-15
  5    5           0.00000E+00   -0.58448E-03        -0.77920E-15   -0.58853E-03
  6   -6          -0.25012E-04    0.00000E+00        -0.25094E-04    0.69050E-16
  6   -5           0.00000E+00   -0.82865E-03         0.11917E-14   -0.82871E-03
  6   -4           0.35140E+00    0.00000E+00         0.35518E+00   -0.11314E-14
  6   -3           0.00000E+00    0.61020E-03        -0.11064E-14    0.61884E-03
  6   -2          -0.16863E-04    0.00000E+00        -0.16919E-04    0.21955E-16
  6   -1           0.00000E+00   -0.15719E-03        -0.36448E-15   -0.14360E-03
  6    0          -0.18780E+00    0.00000E+00        -0.18983E+00    0.52892E-15
  6    1           0.00000E+00   -0.15719E-03        -0.34077E-15   -0.14360E-03
  6    2          -0.16863E-04    0.00000E+00        -0.16919E-04    0.50549E-16
  6    3           0.00000E+00    0.61020E-03        -0.12851E-14    0.61884E-03
  6    4           0.35140E+00    0.00000E+00         0.35518E+00   -0.10520E-14
  6    5           0.00000E+00   -0.82865E-03         0.10819E-14   -0.82871E-03
  6    6          -0.25012E-04    0.00000E+00        -0.25094E-04    0.30510E-16
  7   -7           0.00000E+00   -0.22821E-02        -0.12458E-14   -0.22698E-02
  7   -6           0.51585E-05    0.00000E+00         0.53192E-05    0.36364E-15
  7   -5           0.00000E+00   -0.57010E-03         0.63585E-15   -0.66335E-03
  7   -4           0.11286E-02    0.00000E+00         0.10268E-02   -0.47917E-15
  7   -3           0.00000E+00   -0.12034E-02         0.42414E-15   -0.12264E-02
  7   -2           0.37193E-04    0.00000E+00         0.37857E-04    0.15705E-14
  7   -1           0.00000E+00   -0.18910E-02         0.72523E-15   -0.18485E-02
  7    0           0.43086E-02    0.00000E+00         0.43491E-02    0.75133E-17
  7    1           0.00000E+00   -0.18910E-02         0.74424E-15   -0.18485E-02
  7    2           0.37193E-04    0.00000E+00         0.37857E-04    0.15881E-14
  7    3           0.00000E+00   -0.12034E-02         0.44381E-15   -0.12264E-02
  7    4           0.11286E-02    0.00000E+00         0.10268E-02   -0.52099E-15
  7    5           0.00000E+00   -0.57010E-03         0.65940E-15   -0.66335E-03
  7    6           0.51585E-05    0.00000E+00         0.53192E-05    0.37641E-15
  7    7           0.00000E+00   -0.22821E-02        -0.12204E-14   -0.22698E-02
  8   -8           0.10587E+00    0.00000E+00         0.10629E+00    0.13000E-14
  8   -7           0.00000E+00    0.18863E-03        -0.23029E-14    0.19682E-03
  8   -6           0.20954E-04    0.00000E+00         0.19792E-04   -0.17133E-15
  8   -5           0.00000E+00    0.12386E-02         0.13977E-14    0.12476E-02
  8   -4           0.69478E-01    0.00000E+00         0.69761E-01    0.12659E-14
  8   -3           0.00000E+00    0.60331E-03        -0.91729E-15    0.61350E-03
  8   -2           0.98007E-05    0.00000E+00         0.10877E-04   -0.35292E-15
  8   -1           0.00000E+00   -0.65388E-03         0.12647E-14   -0.66249E-03
  8    0           0.18479E+00    0.00000E+00         0.18554E+00    0.27793E-14
  8    1           0.00000E+00   -0.65388E-03        -0.88101E-16   -0.66249E-03
  8    2           0.98007E-05    0.00000E+00         0.10877E-04    0.14208E-16
  8    3           0.00000E+00    0.60331E-03        -0.14758E-14    0.61350E-03
  8    4           0.69478E-01    0.00000E+00         0.69761E-01    0.90570E-15
  8    5           0.00000E+00    0.12386E-02         0.60116E-15    0.12476E-02
  8    6           0.20954E-04    0.00000E+00         0.19792E-04   -0.18518E-16
  8    7           0.00000E+00    0.18863E-03        -0.13751E-14    0.19682E-03
  8    8           0.10587E+00    0.00000E+00         0.10629E+00    0.21750E-14
  9   -9           0.00000E+00    0.53062E-03        -0.66573E-14    0.57229E-03
  9   -8          -0.16787E-02    0.00000E+00        -0.16711E-02   -0.58410E-14
  9   -7           0.00000E+00    0.26651E-02        -0.48793E-14    0.26799E-02
  9   -6          -0.22287E-04    0.00000E+00        -0.23337E-04   -0.47678E-15
  9   -5           0.00000E+00    0.86043E-03         0.79675E-17    0.88325E-03
  9   -4          -0.21504E-02    0.00000E+00        -0.21354E-02   -0.57288E-15
  9   -3           0.00000E+00    0.17843E-02        -0.66371E-14    0.18041E-02
  9   -2          -0.13128E-04    0.00000E+00        -0.12008E-04   -0.26430E-14
  9   -1           0.00000E+00   -0.92894E-03         0.11772E-14   -0.89635E-03
  9    0           0.30752E-02    0.00000E+00         0.31605E-02    0.11511E-13
  9    1           0.00000E+00   -0.92894E-03         0.11379E-14   -0.89635E-03
  9    2          -0.13128E-04    0.00000E+00        -0.12008E-04   -0.26638E-14
  9    3           0.00000E+00    0.17843E-02        -0.64752E-14    0.18041E-02
  9    4          -0.21504E-02    0.00000E+00        -0.21354E-02   -0.75281E-15
  9    5           0.00000E+00    0.86043E-03        -0.74261E-16    0.88325E-03
  9    6          -0.22287E-04    0.00000E+00        -0.23337E-04   -0.46302E-15
  9    7           0.00000E+00    0.26651E-02        -0.50349E-14    0.26799E-02
  9    8          -0.16787E-02    0.00000E+00        -0.16711E-02   -0.60844E-14
  9    9           0.00000E+00    0.53062E-03        -0.65075E-14    0.57229E-03
 10  -10           0.65222E-04    0.00000E+00         0.69738E-04    0.22213E-14
 10   -9           0.00000E+00    0.38004E-03        -0.11695E-13    0.35206E-03
 10   -8          -0.12428E+00    0.00000E+00        -0.12484E+00   -0.21673E-13
 10   -7           0.00000E+00   -0.29774E-03         0.63817E-14   -0.41550E-03
 10   -6          -0.34840E-04    0.00000E+00        -0.43452E-04    0.75202E-16
 10   -5           0.00000E+00    0.17426E-03        -0.54846E-14    0.21238E-03
 10   -4          -0.10447E+00    0.00000E+00        -0.10495E+00   -0.17793E-13
 10   -3           0.00000E+00   -0.37843E-03         0.10950E-13   -0.27054E-03
 10   -2           0.53692E-04    0.00000E+00         0.58626E-04   -0.52560E-15
 10   -1           0.00000E+00   -0.18340E-03         0.26906E-14   -0.16473E-03
 10    0           0.10359E+00    0.00000E+00         0.10407E+00    0.17558E-13
 10    1           0.00000E+00   -0.18340E-03         0.44389E-14   -0.16473E-03
 10    2           0.53692E-04    0.00000E+00         0.58626E-04    0.39396E-15
 10    3           0.00000E+00   -0.37843E-03         0.14720E-13   -0.27054E-03
 10    4          -0.10447E+00    0.00000E+00        -0.10495E+00   -0.17620E-13
 10    5           0.00000E+00    0.17426E-03        -0.71212E-14    0.21238E-03
 10    6          -0.34840E-04    0.00000E+00        -0.43452E-04    0.87459E-15
 10    7           0.00000E+00   -0.29774E-03         0.95843E-14   -0.41550E-03
 10    8          -0.12428E+00    0.00000E+00        -0.12484E+00   -0.21205E-13
 10    9           0.00000E+00    0.38004E-03        -0.15583E-13    0.35206E-03
 10   10           0.65222E-04    0.00000E+00         0.69738E-04   -0.21638E-14
 11  -11           0.00000E+00    0.42664E-02         0.13109E-13    0.46735E-02
 11  -10          -0.31072E-06    0.00000E+00        -0.11627E-05    0.21493E-14
 11   -9           0.00000E+00    0.35730E-03         0.43592E-13    0.19714E-03
 11   -8           0.65137E-02    0.00000E+00         0.74437E-02   -0.49419E-13
 11   -7           0.00000E+00   -0.55836E-02        -0.10032E-13   -0.65781E-02
 11   -6           0.76123E-04    0.00000E+00         0.77560E-04    0.23500E-14
 11   -5           0.00000E+00    0.33104E-02         0.35482E-13    0.36232E-02
 11   -4          -0.56386E-02    0.00000E+00        -0.65270E-02   -0.20058E-13
 11   -3           0.00000E+00    0.52258E-02         0.25299E-13    0.58507E-02
 11   -2          -0.33660E-04    0.00000E+00        -0.34561E-04   -0.21424E-14
 11   -1           0.00000E+00    0.12436E-02        -0.15316E-13    0.13256E-02
 11    0          -0.54939E-02    0.00000E+00        -0.57009E-02    0.53400E-13
 11    1           0.00000E+00    0.12436E-02        -0.15550E-13    0.13256E-02
 11    2          -0.33660E-04    0.00000E+00        -0.34561E-04   -0.22208E-14
 11    3           0.00000E+00    0.52258E-02         0.24999E-13    0.58507E-02
 11    4          -0.56386E-02    0.00000E+00        -0.65270E-02   -0.20053E-13
 11    5           0.00000E+00    0.33104E-02         0.35447E-13    0.36232E-02
 11    6           0.76123E-04    0.00000E+00         0.77560E-04    0.21288E-14
 11    7           0.00000E+00   -0.55836E-02        -0.99544E-14   -0.65781E-02
 11    8           0.65137E-02    0.00000E+00         0.74437E-02   -0.49540E-13
 11    9           0.00000E+00    0.35730E-03         0.43708E-13    0.19714E-03
 11   10          -0.31072E-06    0.00000E+00        -0.11627E-05    0.22168E-14
 11   11           0.00000E+00    0.42664E-02         0.13342E-13    0.46735E-02
 12  -12          -0.12726E+00    0.00000E+00        -0.16119E+00   -0.29100E-13
 12  -11           0.00000E+00    0.91294E-03         0.26009E-13    0.87254E-03
 12  -10           0.46449E-04    0.00000E+00         0.28694E-04    0.58130E-14
 12   -9           0.00000E+00   -0.68378E-03         0.76220E-13   -0.10813E-02
 12   -8           0.18000E+00    0.00000E+00         0.28629E+00    0.17186E-12
 12   -7           0.00000E+00    0.35856E-02        -0.10224E-12    0.41025E-02
 12   -6           0.54691E-04    0.00000E+00         0.45549E-04    0.31265E-14
 12   -5           0.00000E+00    0.25464E-02        -0.76003E-13    0.28495E-02
 12   -4          -0.19913E+00    0.00000E+00        -0.28025E+00   -0.10691E-12
 12   -3           0.00000E+00    0.95290E-03         0.35252E-13    0.84740E-03
 12   -2           0.99749E-04    0.00000E+00         0.10784E-03    0.71515E-15
 12   -1           0.00000E+00   -0.20891E-02         0.16773E-13   -0.21816E-02
 12    0          -0.13150E+00    0.00000E+00        -0.14469E+00    0.29059E-13
 12    1           0.00000E+00   -0.20891E-02         0.15214E-13   -0.21816E-02
 12    2           0.99749E-04    0.00000E+00         0.10784E-03   -0.24786E-14
 12    3           0.00000E+00    0.95290E-03         0.30910E-13    0.84740E-03
 12    4          -0.19913E+00    0.00000E+00        -0.28025E+00   -0.10754E-12
 12    5           0.00000E+00    0.25464E-02        -0.80446E-13    0.28495E-02
 12    6           0.54691E-04    0.00000E+00         0.45549E-04    0.29746E-14
 12    7           0.00000E+00    0.35856E-02        -0.96704E-13    0.41025E-02
 12    8           0.18000E+00    0.00000E+00         0.28629E+00    0.16999E-12
 12    9           0.00000E+00   -0.68378E-03         0.70413E-13   -0.10813E-02
 12   10           0.46449E-04    0.00000E+00         0.28694E-04    0.45963E-14
 12   11           0.00000E+00    0.91294E-03         0.32478E-13    0.87254E-03
 12   12          -0.12726E+00    0.00000E+00        -0.16119E+00   -0.20087E-13

          multipole moments for atom type=    2

  l   m                   original                      plane wave
  0    0          -0.33225E+00    0.00000E+00         0.66999E+00   -0.26088E-15
  1   -1           0.00000E+00   -0.10704E-02         0.15462E-16   -0.78072E-03
  1    0          -0.15138E-02    0.00000E+00        -0.11041E-02   -0.41354E-17
  1    1           0.00000E+00   -0.10704E-02         0.15892E-16   -0.78072E-03
  2   -2          -0.17636E-04    0.00000E+00        -0.15793E-04   -0.10407E-16
  2   -1           0.00000E+00    0.94047E-03        -0.38766E-15    0.10963E-02
  2    0           0.14400E-04    0.00000E+00         0.12895E-04    0.93000E-17
  2    1           0.00000E+00    0.94047E-03        -0.39397E-15    0.10963E-02
  2    2          -0.17636E-04    0.00000E+00        -0.15793E-04   -0.11398E-16
  3   -3           0.00000E+00    0.14520E-02        -0.96238E-16    0.14281E-02
  3   -2           0.33801E-02    0.00000E+00         0.33092E-02   -0.95080E-16
  3   -1           0.00000E+00   -0.31508E-02        -0.21073E-15   -0.30796E-02
  3    0           0.11053E-02    0.00000E+00         0.10703E-02   -0.28220E-15
  3    1           0.00000E+00   -0.31508E-02        -0.21198E-15   -0.30796E-02
  3    2           0.33801E-02    0.00000E+00         0.33092E-02   -0.97243E-16
  3    3           0.00000E+00    0.14520E-02        -0.10296E-15    0.14281E-02
  4   -4          -0.17624E+00    0.00000E+00        -0.17579E+00    0.82873E-15
  4   -3           0.00000E+00   -0.18943E-02         0.37629E-15   -0.18752E-02
  4   -2          -0.12177E-04    0.00000E+00        -0.12175E-04   -0.75156E-17
  4   -1           0.00000E+00    0.71596E-03        -0.20427E-15    0.70875E-03
  4    0          -0.29493E+00    0.00000E+00        -0.29416E+00    0.13808E-14
  4    1           0.00000E+00    0.71596E-03        -0.88860E-16    0.70875E-03
  4    2          -0.12177E-04    0.00000E+00        -0.12175E-04    0.90809E-17
  4    3           0.00000E+00   -0.18943E-02         0.39823E-15   -0.18752E-02
  4    4          -0.17624E+00    0.00000E+00        -0.17579E+00    0.82510E-15
  5   -5           0.00000E+00    0.21125E-03        -0.37387E-15    0.19227E-03
  5   -4          -0.37456E-03    0.00000E+00        -0.40848E-03    0.58139E-15
  5   -3           0.00000E+00    0.12624E-02        -0.32250E-15    0.13042E-02
  5   -2           0.92072E-03    0.00000E+00         0.95012E-03    0.70061E-15
  5   -1           0.00000E+00    0.10263E-02        -0.13247E-14    0.10317E-02
  5    0           0.18458E-02    0.00000E+00         0.18616E-02    0.14785E-14
  5    1           0.00000E+00    0.10263E-02        -0.13547E-14    0.10317E-02
  5    2           0.92072E-03    0.00000E+00         0.95012E-03    0.69386E-15
  5    3           0.00000E+00    0.12624E-02        -0.30174E-15    0.13042E-02
  5    4          -0.37456E-03    0.00000E+00        -0.40848E-03    0.58145E-15
  5    5           0.00000E+00    0.21125E-03        -0.37676E-15    0.19227E-03
  6   -6           0.63795E-05    0.00000E+00         0.68402E-05   -0.19407E-15
  6   -5           0.00000E+00   -0.82428E-03         0.81791E-15   -0.82416E-03
  6   -4           0.35141E+00    0.00000E+00         0.35519E+00   -0.13796E-14
  6   -3           0.00000E+00    0.61772E-03        -0.84235E-15    0.62682E-03
  6   -2           0.43011E-05    0.00000E+00         0.46117E-05   -0.16729E-15
  6   -1           0.00000E+00   -0.13938E-03        -0.47292E-15   -0.12482E-03
  6    0          -0.18784E+00    0.00000E+00        -0.18987E+00    0.95441E-15
  6    1           0.00000E+00   -0.13938E-03        -0.43831E-15   -0.12482E-03
  6    2           0.43011E-05    0.00000E+00         0.46117E-05   -0.14410E-15
  6    3           0.00000E+00    0.61772E-03        -0.10674E-14    0.62682E-03
  6    4           0.35141E+00    0.00000E+00         0.35519E+00   -0.13254E-14
  6    5           0.00000E+00   -0.82428E-03         0.74012E-15   -0.82416E-03
  6    6           0.63795E-05    0.00000E+00         0.68402E-05   -0.24747E-15
  7   -7           0.00000E+00   -0.69299E-03        -0.17647E-14   -0.69855E-03
  7   -6          -0.66097E-03    0.00000E+00        -0.66662E-03   -0.26703E-14
  7   -5           0.00000E+00   -0.18801E-03        -0.76930E-15   -0.16086E-03
  7   -4          -0.67901E-03    0.00000E+00        -0.63811E-03   -0.68230E-15
  7   -3           0.00000E+00   -0.95896E-04         0.24592E-14   -0.10985E-03
  7   -2          -0.12073E-02    0.00000E+00        -0.11866E-02    0.17174E-14
  7   -1           0.00000E+00    0.13532E-02        -0.10555E-14    0.13170E-02
  7    0           0.27766E-04    0.00000E+00         0.44240E-04   -0.11462E-14
  7    1           0.00000E+00    0.13532E-02        -0.10780E-14    0.13170E-02
  7    2          -0.12073E-02    0.00000E+00        -0.11866E-02    0.17038E-14
  7    3           0.00000E+00   -0.95896E-04         0.24990E-14   -0.10985E-03
  7    4          -0.67901E-03    0.00000E+00        -0.63811E-03   -0.70921E-15
  7    5           0.00000E+00   -0.18801E-03        -0.75456E-15   -0.16086E-03
  7    6          -0.66097E-03    0.00000E+00        -0.66662E-03   -0.26253E-14
  7    7           0.00000E+00   -0.69299E-03        -0.17777E-14   -0.69855E-03
  8   -8           0.10587E+00    0.00000E+00         0.10629E+00    0.17459E-14
  8   -7           0.00000E+00    0.15229E-03        -0.19358E-14    0.16033E-03
  8   -6          -0.16673E-04    0.00000E+00        -0.17774E-04   -0.65298E-15
  8   -5           0.00000E+00    0.12521E-02        -0.31990E-15    0.12593E-02
  8   -4           0.69505E-01    0.00000E+00         0.69787E-01    0.89725E-15
  8   -3           0.00000E+00    0.57735E-03        -0.11554E-14    0.58674E-03
  8   -2           0.26695E-04    0.00000E+00         0.27969E-04   -0.20805E-14
  8   -1           0.00000E+00   -0.63947E-03         0.17870E-14   -0.64716E-03
  8    0           0.18479E+00    0.00000E+00         0.18554E+00    0.12794E-14
  8    1           0.00000E+00   -0.63947E-03         0.46300E-15   -0.64716E-03
  8    2           0.26695E-04    0.00000E+00         0.27969E-04   -0.15997E-14
  8    3           0.00000E+00    0.57735E-03        -0.18180E-14    0.58674E-03
  8    4           0.69505E-01    0.00000E+00         0.69787E-01    0.51175E-15
  8    5           0.00000E+00    0.12521E-02        -0.10997E-14    0.12593E-02
  8    6          -0.16673E-04    0.00000E+00        -0.17774E-04   -0.51850E-15
  8    7           0.00000E+00    0.15229E-03        -0.95756E-15    0.16033E-03
  8    8           0.10587E+00    0.00000E+00         0.10629E+00    0.25890E-14
  9   -9           0.00000E+00   -0.90575E-04        -0.84377E-14   -0.81508E-04
  9   -8           0.27160E-03    0.00000E+00         0.27092E-03    0.14864E-14
  9   -7           0.00000E+00    0.47309E-03        -0.38880E-14    0.49182E-03
  9   -6           0.21901E-02    0.00000E+00         0.22179E-02    0.36895E-14
  9   -5           0.00000E+00   -0.20562E-02        -0.35104E-15   -0.20793E-02
  9   -4           0.41071E-03    0.00000E+00         0.40550E-03    0.34072E-14
  9   -3           0.00000E+00   -0.16633E-02        -0.86552E-15   -0.16840E-02
  9   -2          -0.10046E-02    0.00000E+00        -0.10288E-02   -0.24777E-14
  9   -1           0.00000E+00    0.37351E-03        -0.62700E-14    0.36923E-03
  9    0          -0.16236E-02    0.00000E+00        -0.16302E-02    0.13394E-13
  9    1           0.00000E+00    0.37351E-03        -0.62214E-14    0.36923E-03
  9    2          -0.10046E-02    0.00000E+00        -0.10288E-02   -0.24860E-14
  9    3           0.00000E+00   -0.16633E-02        -0.78232E-15   -0.16840E-02
  9    4           0.41071E-03    0.00000E+00         0.40550E-03    0.32649E-14
  9    5           0.00000E+00   -0.20562E-02        -0.26874E-15   -0.20793E-02
  9    6           0.21901E-02    0.00000E+00         0.22179E-02    0.36963E-14
  9    7           0.00000E+00    0.47309E-03        -0.38128E-14    0.49182E-03
  9    8           0.27160E-03    0.00000E+00         0.27092E-03    0.15128E-14
  9    9           0.00000E+00   -0.90575E-04        -0.84273E-14   -0.81508E-04
 10  -10          -0.72413E-05    0.00000E+00        -0.75765E-05    0.18489E-14
 10   -9           0.00000E+00    0.39327E-03        -0.13721E-13    0.36824E-03
 10   -8          -0.12435E+00    0.00000E+00        -0.12491E+00   -0.17750E-13
 10   -7           0.00000E+00   -0.16832E-03         0.75559E-14   -0.27867E-03
 10   -6          -0.29335E-04    0.00000E+00        -0.42776E-04    0.61702E-14
 10   -5           0.00000E+00    0.14226E-03        -0.84576E-14    0.17984E-03
 10   -4          -0.10449E+00    0.00000E+00        -0.10497E+00   -0.99714E-14
 10   -3           0.00000E+00   -0.44285E-03         0.78457E-14   -0.33974E-03
 10   -2           0.55035E-06    0.00000E+00         0.29457E-05   -0.19524E-14
 10   -1           0.00000E+00   -0.15576E-03        -0.34708E-14   -0.13381E-03
 10    0           0.10370E+00    0.00000E+00         0.10418E+00    0.10632E-13
 10    1           0.00000E+00   -0.15576E-03        -0.17950E-14   -0.13381E-03
 10    2           0.55035E-06    0.00000E+00         0.29457E-05   -0.11687E-14
 10    3           0.00000E+00   -0.44285E-03         0.11613E-13   -0.33974E-03
 10    4          -0.10449E+00    0.00000E+00        -0.10497E+00   -0.98435E-14
 10    5           0.00000E+00    0.14226E-03        -0.10336E-13    0.17984E-03
 10    6          -0.29335E-04    0.00000E+00        -0.42776E-04    0.69738E-14
 10    7           0.00000E+00   -0.16832E-03         0.10658E-13   -0.27867E-03
 10    8          -0.12435E+00    0.00000E+00        -0.12491E+00   -0.17316E-13
 10    9           0.00000E+00    0.39327E-03        -0.17452E-13    0.36824E-03
 10   10          -0.72413E-05    0.00000E+00        -0.75765E-05   -0.25646E-14
 11  -11           0.00000E+00    0.55310E-03         0.18132E-13    0.56014E-03
 11  -10           0.75985E-03    0.00000E+00         0.79769E-03   -0.48474E-15
 11   -9           0.00000E+00   -0.43059E-03         0.56632E-13   -0.58820E-03
 11   -8          -0.12231E-02    0.00000E+00        -0.15657E-02   -0.70530E-13
 11   -7           0.00000E+00    0.26211E-02        -0.16858E-13    0.30835E-02
 11   -6           0.24428E-02    0.00000E+00         0.27984E-02    0.29648E-14
 11   -5           0.00000E+00   -0.79381E-04         0.48260E-13   -0.82928E-04
 11   -4           0.25601E-02    0.00000E+00         0.28816E-02   -0.21671E-13
 11   -3           0.00000E+00   -0.14100E-02         0.40607E-13   -0.16640E-02
 11   -2           0.20144E-02    0.00000E+00         0.21684E-02    0.17803E-15
 11   -1           0.00000E+00   -0.30767E-02        -0.19215E-13   -0.33483E-02
 11    0           0.58351E-03    0.00000E+00         0.67874E-03    0.74075E-13
 11    1           0.00000E+00   -0.30767E-02        -0.19186E-13   -0.33483E-02
 11    2           0.20144E-02    0.00000E+00         0.21684E-02    0.22794E-15
 11    3           0.00000E+00   -0.14100E-02         0.40797E-13   -0.16640E-02
 11    4           0.25601E-02    0.00000E+00         0.28816E-02   -0.21554E-13
 11    5           0.00000E+00   -0.79381E-04         0.48121E-13   -0.82928E-04
 11    6           0.24428E-02    0.00000E+00         0.27984E-02    0.29858E-14
 11    7           0.00000E+00    0.26211E-02        -0.16718E-13    0.30835E-02
 11    8          -0.12231E-02    0.00000E+00        -0.15657E-02   -0.70511E-13
 11    9           0.00000E+00   -0.43059E-03         0.56753E-13   -0.58820E-03
 11   10           0.75985E-03    0.00000E+00         0.79769E-03   -0.47068E-15
 11   11           0.00000E+00    0.55310E-03         0.18125E-13    0.56014E-03
 12  -12          -0.12743E+00    0.00000E+00        -0.16138E+00   -0.25812E-13
 12  -11           0.00000E+00    0.94272E-03         0.34342E-13    0.92417E-03
 12  -10           0.98068E-04    0.00000E+00         0.10338E-03    0.92579E-15
 12   -9           0.00000E+00   -0.70695E-03         0.10429E-12   -0.10927E-02
 12   -8           0.18016E+00    0.00000E+00         0.28648E+00    0.13779E-12
 12   -7           0.00000E+00    0.36331E-02        -0.95121E-13    0.41665E-02
 12   -6           0.10511E-03    0.00000E+00         0.11083E-03    0.19506E-14
 12   -5           0.00000E+00    0.25558E-02        -0.55743E-13    0.28663E-02
 12   -4          -0.19934E+00    0.00000E+00        -0.28050E+00   -0.80277E-13
 12   -3           0.00000E+00    0.97108E-03         0.54195E-13    0.88804E-03
 12   -2           0.16988E-03    0.00000E+00         0.17919E-03    0.79682E-14
 12   -1           0.00000E+00   -0.21114E-02        -0.61129E-14   -0.22255E-02
 12    0          -0.13158E+00    0.00000E+00        -0.14475E+00    0.25696E-13
 12    1           0.00000E+00   -0.21114E-02        -0.78428E-14   -0.22255E-02
 12    2           0.16988E-03    0.00000E+00         0.17919E-03    0.47868E-14
 12    3           0.00000E+00    0.97108E-03         0.49835E-13    0.88804E-03
 12    4          -0.19934E+00    0.00000E+00        -0.28050E+00   -0.80780E-13
 12    5           0.00000E+00    0.25558E-02        -0.60393E-13    0.28663E-02
 12    6           0.10511E-03    0.00000E+00         0.11083E-03    0.16996E-14
 12    7           0.00000E+00    0.36331E-02        -0.89418E-13    0.41665E-02
 12    8           0.18016E+00    0.00000E+00         0.28648E+00    0.13592E-12
 12    9           0.00000E+00   -0.70695E-03         0.98639E-13   -0.10927E-02
 12   10           0.98068E-04    0.00000E+00         0.10338E-03   -0.46506E-15
 12   11           0.00000E+00    0.94272E-03         0.40660E-13    0.92417E-03
 12   12          -0.12743E+00    0.00000E+00        -0.16138E+00   -0.16688E-13

          multipole moments for atom type=    3

  l   m                   original                      plane wave
  0    0          -0.33225E+00    0.00000E+00         0.66998E+00   -0.26066E-15
  1   -1          -0.56208E-03    0.36645E-04        -0.40765E-03    0.35801E-04
  1    0          -0.71260E-03    0.00000E+00        -0.52225E-03   -0.19425E-16
  1    1           0.56208E-03    0.36645E-04         0.40765E-03    0.35801E-04
  2   -2           0.37695E-05   -0.58947E-05         0.31389E-05   -0.54952E-05
  2   -1           0.22449E-05    0.90250E-03         0.16805E-05    0.10625E-02
  2    0          -0.64246E-05    0.00000E+00        -0.62221E-05    0.23842E-17
  2    1          -0.22449E-05    0.90250E-03        -0.16805E-05    0.10625E-02
  2    2           0.37695E-05    0.58947E-05         0.31389E-05    0.54952E-05
  3   -3          -0.11282E-02    0.51135E-03        -0.11135E-02    0.50616E-03
  3   -2          -0.17697E-02    0.79575E-03        -0.17323E-02    0.78568E-03
  3   -1          -0.10955E-02    0.41038E-03        -0.10644E-02    0.40704E-03
  3    0           0.13359E-02    0.00000E+00         0.13124E-02   -0.17882E-15
  3    1           0.10955E-02    0.41038E-03         0.10644E-02    0.40704E-03
  3    2          -0.17697E-02   -0.79575E-03        -0.17323E-02   -0.78568E-03
  3    3           0.11282E-02    0.51135E-03         0.11135E-02    0.50616E-03
  4   -4          -0.17624E+00   -0.11643E-04        -0.17579E+00   -0.11497E-04
  4   -3          -0.36398E-05   -0.19009E-02        -0.34703E-05   -0.18816E-02
  4   -2          -0.62119E-05   -0.82635E-05        -0.61953E-05   -0.81975E-05
  4   -1          -0.15423E-04    0.71752E-03        -0.15294E-04    0.71018E-03
  4    0          -0.29491E+00    0.00000E+00        -0.29415E+00    0.14099E-14
  4    1           0.15423E-04    0.71752E-03         0.15294E-04    0.71018E-03
  4    2          -0.62119E-05    0.82635E-05        -0.61953E-05    0.81975E-05
  4    3           0.36398E-05   -0.19009E-02         0.34703E-05   -0.18816E-02
  4    4          -0.17624E+00    0.11643E-04        -0.17579E+00    0.11497E-04
  5   -5          -0.64999E-04    0.26350E-03        -0.73625E-04    0.26529E-03
  5   -4          -0.52237E-03    0.13788E-02        -0.53895E-03    0.13762E-02
  5   -3          -0.76400E-03    0.13591E-02        -0.78696E-03    0.13590E-02
  5   -2           0.25306E-03    0.73690E-03         0.23883E-03    0.73534E-03
  5   -1           0.13738E-02   -0.34652E-03         0.13775E-02   -0.34466E-03
  5    0           0.43361E-03    0.00000E+00         0.43833E-03    0.11976E-14
  5    1          -0.13738E-02   -0.34652E-03        -0.13775E-02   -0.34466E-03
  5    2           0.25306E-03   -0.73690E-03         0.23883E-03   -0.73534E-03
  5    3           0.76400E-03    0.13591E-02         0.78696E-03    0.13590E-02
  5    4          -0.52237E-03   -0.13788E-02        -0.53895E-03   -0.13762E-02
  5    5           0.64999E-04    0.26350E-03         0.73625E-04    0.26529E-03
  6   -6          -0.45682E-05   -0.17983E-05        -0.48237E-05   -0.19550E-05
  6   -5          -0.55056E-05   -0.83317E-03        -0.58302E-05   -0.83176E-03
  6   -4           0.35139E+00   -0.96200E-05         0.35518E+00   -0.99801E-05
  6   -3          -0.98200E-05    0.62555E-03        -0.10782E-04    0.63148E-03
  6   -2          -0.85691E-05    0.73504E-05        -0.89077E-05    0.73423E-05
  6   -1           0.27124E-05   -0.12148E-03         0.35564E-05   -0.10989E-03
  6    0          -0.18782E+00    0.00000E+00        -0.18984E+00    0.85626E-15
  6    1          -0.27124E-05   -0.12148E-03        -0.35564E-05   -0.10989E-03
  6    2          -0.85691E-05   -0.73504E-05        -0.89077E-05   -0.73423E-05
  6    3           0.98200E-05    0.62555E-03         0.10782E-04    0.63148E-03
  6    4           0.35139E+00    0.96200E-05         0.35518E+00    0.99801E-05
  6    5           0.55056E-05   -0.83317E-03         0.58302E-05   -0.83176E-03
  6    6          -0.45682E-05    0.17983E-05        -0.48237E-05    0.19550E-05
  7   -7           0.59358E-03   -0.11195E-03         0.59443E-03   -0.10376E-03
  7   -6           0.33855E-03    0.13537E-03         0.34134E-03    0.14319E-03
  7   -5          -0.25935E-03    0.47373E-03        -0.25032E-03    0.48635E-03
  7   -4          -0.50292E-03    0.54088E-03        -0.48148E-03    0.55264E-03
  7   -3           0.41021E-03    0.98388E-04         0.42359E-03    0.10604E-03
  7   -2           0.88256E-03   -0.33432E-03         0.88013E-03   -0.33534E-03
  7   -1           0.11993E-03   -0.26742E-03         0.94716E-04   -0.26463E-03
  7    0          -0.85392E-03    0.00000E+00        -0.85480E-03   -0.30425E-15
  7    1          -0.11993E-03   -0.26742E-03        -0.94716E-04   -0.26463E-03
  7    2           0.88256E-03    0.33432E-03         0.88013E-03    0.33534E-03
  7    3          -0.41021E-03    0.98388E-04        -0.42359E-03    0.10604E-03
  7    4          -0.50292E-03   -0.54088E-03        -0.48148E-03   -0.55264E-03
  7    5           0.25935E-03    0.47373E-03         0.25032E-03    0.48635E-03
  7    6           0.33855E-03   -0.13537E-03         0.34134E-03   -0.14319E-03
  7    7          -0.59358E-03   -0.11195E-03        -0.59443E-03   -0.10376E-03
  8   -8           0.10586E+00    0.54308E-05         0.10629E+00    0.53825E-05
  8   -7          -0.20891E-05    0.15507E-03        -0.20918E-05    0.16418E-03
  8   -6           0.24206E-05   -0.91475E-05         0.25713E-05   -0.85027E-05
  8   -5           0.18078E-05    0.12057E-02         0.21442E-05    0.12125E-02
  8   -4           0.69478E-01    0.19255E-05         0.69759E-01    0.24430E-05
  8   -3          -0.53974E-05    0.57099E-03        -0.49231E-05    0.58037E-03
  8   -2           0.39838E-06    0.40510E-05         0.21482E-07    0.36416E-05
  8   -1           0.81543E-05   -0.62347E-03         0.74251E-05   -0.63089E-03
  8    0           0.18477E+00    0.00000E+00         0.18552E+00    0.17453E-14
  8    1          -0.81543E-05   -0.62347E-03        -0.74251E-05   -0.63089E-03
  8    2           0.39838E-06   -0.40510E-05         0.21482E-07   -0.36416E-05
  8    3           0.53974E-05    0.57099E-03         0.49231E-05    0.58037E-03
  8    4           0.69478E-01   -0.19255E-05         0.69759E-01   -0.24430E-05
  8    5          -0.18078E-05    0.12057E-02        -0.21442E-05    0.12125E-02
  8    6           0.24206E-05    0.91475E-05         0.25713E-05    0.85027E-05
  8    7           0.20891E-05    0.15507E-03         0.20918E-05    0.16418E-03
  8    8           0.10586E+00   -0.54308E-05         0.10629E+00   -0.53825E-05
  9   -9           0.50637E-04   -0.21478E-03         0.58286E-04   -0.21693E-03
  9   -8           0.30384E-03   -0.31976E-03         0.30795E-03   -0.31583E-03
  9   -7          -0.41208E-03    0.24253E-04        -0.41876E-03    0.82077E-05
  9   -6          -0.12789E-02    0.48240E-03        -0.12878E-02    0.46276E-03
  9   -5          -0.92530E-03    0.10438E-03        -0.94323E-03    0.84998E-04
  9   -4           0.57043E-03   -0.20660E-03         0.55690E-03   -0.20432E-03
  9   -3           0.83604E-03   -0.24674E-03         0.84008E-03   -0.23822E-03
  9   -2           0.18337E-03   -0.47125E-03         0.19764E-03   -0.45888E-03
  9   -1          -0.35039E-03   -0.12997E-03        -0.34472E-03   -0.13136E-03
  9    0          -0.79188E-03    0.00000E+00        -0.80003E-03    0.14179E-13
  9    1           0.35039E-03   -0.12997E-03         0.34472E-03   -0.13136E-03
  9    2           0.18337E-03    0.47125E-03         0.19764E-03    0.45888E-03
  9    3          -0.83604E-03   -0.24674E-03        -0.84008E-03   -0.23822E-03
  9    4           0.57043E-03    0.20660E-03         0.55690E-03    0.20432E-03
  9    5           0.92530E-03    0.10438E-03         0.94323E-03    0.84998E-04
  9    6          -0.12789E-02   -0.48240E-03        -0.12878E-02   -0.46276E-03
  9    7           0.41208E-03    0.24253E-04         0.41876E-03    0.82077E-05
  9    8           0.30384E-03    0.31976E-03         0.30795E-03    0.31583E-03
  9    9          -0.50637E-04   -0.21478E-03        -0.58286E-04   -0.21693E-03
 10  -10           0.35594E-05   -0.31159E-05         0.36053E-05   -0.35339E-05
 10   -9          -0.13593E-05    0.38599E-03        -0.81221E-06    0.35825E-03
 10   -8          -0.12434E+00   -0.20207E-04        -0.12491E+00   -0.21344E-04
 10   -7          -0.40644E-05   -0.19598E-03        -0.75335E-06   -0.29701E-03
 10   -6          -0.29655E-05   -0.34226E-04         0.27826E-06   -0.36299E-04
 10   -5          -0.22475E-04    0.11434E-03        -0.21564E-04    0.14269E-03
 10   -4          -0.10449E+00    0.12023E-04        -0.10497E+00    0.12264E-04
 10   -3           0.60784E-05   -0.46499E-03         0.32696E-05   -0.37200E-03
 10   -2           0.23285E-04    0.62676E-06         0.23935E-04    0.71699E-06
 10   -1           0.16563E-04   -0.21456E-03         0.19315E-04   -0.20229E-03
 10    0           0.10365E+00    0.00000E+00         0.10413E+00    0.90666E-14
 10    1          -0.16563E-04   -0.21456E-03        -0.19315E-04   -0.20229E-03
 10    2           0.23285E-04   -0.62676E-06         0.23935E-04   -0.71699E-06
 10    3          -0.60784E-05   -0.46499E-03        -0.32696E-05   -0.37200E-03
 10    4          -0.10449E+00   -0.12023E-04        -0.10497E+00   -0.12264E-04
 10    5           0.22475E-04    0.11434E-03         0.21564E-04    0.14269E-03
 10    6          -0.29655E-05    0.34226E-04         0.27826E-06    0.36299E-04
 10    7           0.40644E-05   -0.19598E-03         0.75335E-06   -0.29701E-03
 10    8          -0.12434E+00    0.20207E-04        -0.12491E+00    0.21344E-04
 10    9           0.13593E-05    0.38599E-03         0.81221E-06    0.35825E-03
 10   10           0.35594E-05    0.31159E-05         0.36053E-05    0.35339E-05
 11  -11          -0.45763E-03    0.38245E-03        -0.46066E-03    0.38655E-03
 11  -10          -0.41779E-03    0.21244E-03        -0.44667E-03    0.22554E-03
 11   -9          -0.16430E-03    0.10169E-03        -0.26094E-03    0.15898E-03
 11   -8          -0.92403E-03    0.14897E-02        -0.11179E-02    0.15773E-02
 11   -7          -0.16780E-02    0.14676E-02        -0.19185E-02    0.15916E-02
 11   -6          -0.71681E-03    0.10609E-02        -0.85345E-03    0.11293E-02
 11   -5           0.84713E-03   -0.26969E-03         0.90650E-03   -0.26626E-03
 11   -4           0.12296E-02   -0.66201E-03         0.14032E-02   -0.70504E-03
 11   -3           0.11531E-03   -0.39830E-03         0.20276E-03   -0.42858E-03
 11   -2          -0.14796E-02    0.73856E-04        -0.16036E-02    0.78983E-04
 11   -1          -0.14261E-02    0.69033E-03        -0.15456E-02    0.70086E-03
 11    0           0.14341E-02    0.00000E+00         0.15350E-02    0.65811E-13
 11    1           0.14261E-02    0.69033E-03         0.15456E-02    0.70086E-03
 11    2          -0.14796E-02   -0.73856E-04        -0.16036E-02   -0.78983E-04
 11    3          -0.11531E-03   -0.39830E-03        -0.20276E-03   -0.42858E-03
 11    4           0.12296E-02    0.66201E-03         0.14032E-02    0.70504E-03
 11    5          -0.84713E-03   -0.26969E-03        -0.90650E-03   -0.26626E-03
 11    6          -0.71681E-03   -0.10609E-02        -0.85345E-03   -0.11293E-02
 11    7           0.16780E-02    0.14676E-02         0.19185E-02    0.15916E-02
 11    8          -0.92403E-03   -0.14897E-02        -0.11179E-02   -0.15773E-02
 11    9           0.16430E-03    0.10169E-03         0.26094E-03    0.15898E-03
 11   10          -0.41779E-03   -0.21244E-03        -0.44667E-03   -0.22554E-03
 11   11           0.45763E-03    0.38245E-03         0.46066E-03    0.38655E-03
 12  -12          -0.12742E+00   -0.10372E-04        -0.16137E+00   -0.10902E-04
 12  -11          -0.18284E-04    0.90112E-03        -0.19310E-04    0.87893E-03
 12  -10          -0.41364E-04   -0.38771E-05        -0.45520E-04   -0.86935E-05
 12   -9          -0.78983E-04   -0.53085E-03        -0.87705E-04   -0.91168E-03
 12   -8           0.18033E+00   -0.74974E-05         0.28665E+00   -0.16079E-04
 12   -7          -0.10406E-03    0.33772E-02        -0.11876E-03    0.38875E-02
 12   -6          -0.41326E-04    0.31473E-04        -0.49466E-04    0.35233E-04
 12   -5           0.43202E-04    0.24471E-02         0.45428E-04    0.27533E-02
 12   -4          -0.19944E+00   -0.38764E-05        -0.28060E+00   -0.25207E-05
 12   -3           0.15170E-04    0.95738E-03         0.21859E-04    0.87252E-03
 12   -2          -0.62439E-04   -0.13197E-04        -0.67463E-04   -0.15262E-04
 12   -1          -0.52024E-04   -0.20259E-02        -0.61070E-04   -0.21340E-02
 12    0          -0.13169E+00    0.00000E+00        -0.14487E+00    0.21776E-13
 12    1           0.52024E-04   -0.20259E-02         0.61070E-04   -0.21340E-02
 12    2          -0.62439E-04    0.13197E-04        -0.67463E-04    0.15262E-04
 12    3          -0.15170E-04    0.95738E-03        -0.21859E-04    0.87252E-03
 12    4          -0.19944E+00    0.38764E-05        -0.28060E+00    0.25207E-05
 12    5          -0.43202E-04    0.24471E-02        -0.45428E-04    0.27533E-02
 12    6          -0.41326E-04   -0.31473E-04        -0.49466E-04   -0.35233E-04
 12    7           0.10406E-03    0.33772E-02         0.11876E-03    0.38875E-02
 12    8           0.18033E+00    0.74974E-05         0.28665E+00    0.16079E-04
 12    9           0.78983E-04   -0.53085E-03         0.87705E-04   -0.91168E-03
 12   10          -0.41364E-04    0.38771E-05        -0.45520E-04    0.86935E-05
 12   11           0.18284E-04    0.90112E-03         0.19310E-04    0.87893E-03
 12   12          -0.12742E+00    0.10372E-04        -0.16137E+00    0.10902E-04

          multipole moments for atom type=    4

  l   m                   original                      plane wave
  0    0          -0.33226E+00    0.00000E+00         0.66998E+00   -0.26463E-15
  1   -1           0.00000E+00    0.85934E-04         0.64894E-16    0.67714E-04
  1    0           0.12153E-03    0.00000E+00         0.95762E-04   -0.20237E-16
  1    1           0.00000E+00    0.85934E-04        -0.31282E-16    0.67714E-04
  2   -2           0.41137E-05    0.00000E+00         0.39843E-05    0.74376E-17
  2   -1           0.00000E+00    0.91368E-03        -0.34235E-15    0.10728E-02
  2    0          -0.33588E-05    0.00000E+00        -0.32532E-05   -0.59732E-17
  2    1           0.00000E+00    0.91368E-03        -0.34858E-15    0.10728E-02
  2    2           0.41137E-05    0.00000E+00         0.39843E-05    0.63640E-17
  3   -3           0.00000E+00   -0.79742E-03         0.81260E-17   -0.79213E-03
  3   -2           0.14613E-03    0.00000E+00         0.14249E-03   -0.37326E-16
  3   -1           0.00000E+00   -0.80252E-03        -0.93756E-16   -0.79381E-03
  3    0           0.15865E-02    0.00000E+00         0.15731E-02   -0.79518E-16
  3    1           0.00000E+00   -0.80252E-03        -0.13100E-16   -0.79381E-03
  3    2           0.14613E-03    0.00000E+00         0.14249E-03   -0.31542E-16
  3    3           0.00000E+00   -0.79742E-03        -0.64021E-16   -0.79213E-03
  4   -4          -0.17624E+00    0.00000E+00        -0.17579E+00    0.86268E-15
  4   -3           0.00000E+00   -0.18920E-02         0.17404E-15   -0.18727E-02
  4   -2           0.12263E-04    0.00000E+00         0.12181E-04   -0.11673E-17
  4   -1           0.00000E+00    0.71510E-03        -0.12910E-15    0.70782E-03
  4    0          -0.29490E+00    0.00000E+00        -0.29413E+00    0.14543E-14
  4    1           0.00000E+00    0.71510E-03        -0.13717E-16    0.70782E-03
  4    2           0.12263E-04    0.00000E+00         0.12181E-04    0.15796E-16
  4    3           0.00000E+00   -0.18920E-02         0.19852E-15   -0.18727E-02
  4    4          -0.17624E+00    0.00000E+00        -0.17579E+00    0.85935E-15
  5   -5           0.00000E+00    0.35594E-03        -0.53290E-15    0.35356E-03
  5   -4          -0.64904E-03    0.00000E+00        -0.64805E-03   -0.44146E-15
  5   -3           0.00000E+00   -0.30096E-03        -0.69105E-15   -0.30438E-03
  5   -2          -0.14430E-02    0.00000E+00        -0.14438E-02   -0.25756E-15
  5   -1           0.00000E+00   -0.16738E-02         0.61962E-16   -0.16760E-02
  5    0          -0.10154E-02    0.00000E+00        -0.10218E-02    0.88106E-15
  5    1           0.00000E+00   -0.16738E-02         0.12299E-15   -0.16760E-02
  5    2          -0.14430E-02    0.00000E+00        -0.14438E-02   -0.28197E-15
  5    3           0.00000E+00   -0.30096E-03        -0.48082E-15   -0.30438E-03
  5    4          -0.64904E-03    0.00000E+00        -0.64805E-03   -0.43427E-15
  5    5           0.00000E+00    0.35594E-03        -0.55721E-15    0.35356E-03
  6   -6          -0.29128E-05    0.00000E+00        -0.27408E-05    0.18886E-15
  6   -5           0.00000E+00   -0.82522E-03         0.76224E-15   -0.82372E-03
  6   -4           0.35139E+00    0.00000E+00         0.35518E+00   -0.17084E-14
  6   -3           0.00000E+00    0.61462E-03        -0.64318E-15    0.62049E-03
  6   -2          -0.19638E-05    0.00000E+00        -0.18479E-05    0.10712E-15
  6   -1           0.00000E+00   -0.14555E-03        -0.22206E-15   -0.13424E-03
  6    0          -0.18782E+00    0.00000E+00        -0.18985E+00    0.73153E-15
  6    1           0.00000E+00   -0.14555E-03        -0.17394E-15   -0.13424E-03
  6    2          -0.19638E-05    0.00000E+00        -0.18479E-05    0.10811E-15
  6    3           0.00000E+00    0.61462E-03        -0.84514E-15    0.62049E-03
  6    4           0.35139E+00    0.00000E+00         0.35518E+00   -0.16487E-14
  6    5           0.00000E+00   -0.82522E-03         0.68649E-15   -0.82372E-03
  6    6          -0.29128E-05    0.00000E+00        -0.27408E-05    0.13499E-15
  7   -7           0.00000E+00    0.50109E-03        -0.25433E-16    0.49719E-03
  7   -6          -0.27435E-04    0.00000E+00        -0.27637E-04    0.33940E-14
  7   -5           0.00000E+00    0.41054E-03        -0.61875E-15    0.41977E-03
  7   -4          -0.29343E-03    0.00000E+00        -0.29101E-03    0.29421E-14
  7   -3           0.00000E+00    0.71214E-03        -0.23626E-14    0.72456E-03
  7   -2          -0.55290E-03    0.00000E+00        -0.56923E-03    0.14080E-14
  7   -1           0.00000E+00    0.10001E-02         0.40770E-14    0.10135E-02
  7    0          -0.17518E-02    0.00000E+00        -0.17698E-02    0.52841E-15
  7    1           0.00000E+00    0.10001E-02         0.40040E-14    0.10135E-02
  7    2          -0.55290E-03    0.00000E+00        -0.56923E-03    0.13787E-14
  7    3           0.00000E+00    0.71214E-03        -0.22236E-14    0.72456E-03
  7    4          -0.29343E-03    0.00000E+00        -0.29101E-03    0.30228E-14
  7    5           0.00000E+00    0.41054E-03        -0.74100E-15    0.41977E-03
  7    6          -0.27435E-04    0.00000E+00        -0.27637E-04    0.33741E-14
  7    7           0.00000E+00    0.50109E-03        -0.17734E-16    0.49719E-03
  8   -8           0.10586E+00    0.00000E+00         0.10629E+00   -0.39237E-15
  8   -7           0.00000E+00    0.15662E-03        -0.68094E-15    0.16523E-03
  8   -6           0.28174E-06    0.00000E+00         0.65126E-07    0.25327E-15
  8   -5           0.00000E+00    0.12196E-02         0.53867E-15    0.12253E-02
  8   -4           0.69473E-01    0.00000E+00         0.69753E-01    0.95008E-15
  8   -3           0.00000E+00    0.56940E-03         0.19658E-15    0.57873E-03
  8   -2          -0.16762E-04    0.00000E+00        -0.16497E-04    0.14354E-14
  8   -1           0.00000E+00   -0.62754E-03         0.70224E-15   -0.63488E-03
  8    0           0.18475E+00    0.00000E+00         0.18549E+00    0.21970E-14
  8    1           0.00000E+00   -0.62754E-03        -0.61839E-15   -0.63488E-03
  8    2          -0.16762E-04    0.00000E+00        -0.16497E-04    0.18672E-14
  8    3           0.00000E+00    0.56940E-03        -0.43569E-15    0.57873E-03
  8    4           0.69473E-01    0.00000E+00         0.69753E-01    0.53229E-15
  8    5           0.00000E+00    0.12196E-02        -0.26344E-15    0.12253E-02
  8    6           0.28174E-06    0.00000E+00         0.65126E-07    0.38243E-15
  8    7           0.00000E+00    0.15662E-03         0.28785E-15    0.16523E-03
  8    8           0.10586E+00    0.00000E+00         0.10629E+00    0.45106E-15
  9   -9           0.00000E+00   -0.19200E-03        -0.66248E-14   -0.19976E-03
  9   -8           0.35198E-03    0.00000E+00         0.36122E-03   -0.63465E-14
  9   -7           0.00000E+00   -0.37990E-03        -0.77024E-14   -0.37447E-03
  9   -6           0.34994E-03    0.00000E+00         0.34122E-03   -0.42789E-14
  9   -5           0.00000E+00   -0.14361E-03        -0.54158E-14   -0.12936E-03
  9   -4           0.75237E-03    0.00000E+00         0.73011E-03   -0.65146E-14
  9   -3           0.00000E+00    0.34523E-04        -0.79575E-14    0.21809E-04
  9   -2           0.65821E-03    0.00000E+00         0.65265E-03   -0.27185E-14
  9   -1           0.00000E+00    0.10221E-02         0.49540E-14    0.10050E-02
  9    0           0.64662E-04    0.00000E+00         0.53733E-04    0.15119E-13
  9    1           0.00000E+00    0.10221E-02         0.48999E-14    0.10050E-02
  9    2           0.65821E-03    0.00000E+00         0.65265E-03   -0.25963E-14
  9    3           0.00000E+00    0.34523E-04        -0.81401E-14    0.21809E-04
  9    4           0.75237E-03    0.00000E+00         0.73011E-03   -0.64645E-14
  9    5           0.00000E+00   -0.14361E-03        -0.55578E-14   -0.12936E-03
  9    6           0.34994E-03    0.00000E+00         0.34122E-03   -0.42969E-14
  9    7           0.00000E+00   -0.37990E-03        -0.77743E-14   -0.37447E-03
  9    8           0.35198E-03    0.00000E+00         0.36122E-03   -0.61394E-14
  9    9           0.00000E+00   -0.19200E-03        -0.64913E-14   -0.19976E-03
 10  -10           0.27660E-05    0.00000E+00         0.28193E-05    0.22795E-14
 10   -9           0.00000E+00    0.39317E-03        -0.27551E-14    0.36615E-03
 10   -8          -0.12434E+00    0.00000E+00        -0.12491E+00   -0.55872E-14
 10   -7           0.00000E+00   -0.16212E-03        -0.16955E-14   -0.26116E-03
 10   -6           0.15679E-04    0.00000E+00         0.15853E-04   -0.59213E-14
 10   -5           0.00000E+00    0.13048E-03         0.11589E-14    0.16022E-03
 10   -4          -0.10446E+00    0.00000E+00        -0.10494E+00   -0.85464E-14
 10   -3           0.00000E+00   -0.46749E-03         0.70139E-14   -0.37553E-03
 10   -2          -0.10876E-05    0.00000E+00        -0.10834E-05    0.78998E-15
 10   -1           0.00000E+00   -0.18478E-03         0.43349E-14   -0.17249E-03
 10    0           0.10366E+00    0.00000E+00         0.10414E+00    0.80830E-14
 10    1           0.00000E+00   -0.18478E-03         0.61306E-14   -0.17249E-03
 10    2          -0.10876E-05    0.00000E+00        -0.10834E-05    0.15352E-14
 10    3           0.00000E+00   -0.46749E-03         0.10732E-13   -0.37553E-03
 10    4          -0.10446E+00    0.00000E+00        -0.10494E+00   -0.84598E-14
 10    5           0.00000E+00    0.13048E-03        -0.76471E-15    0.16022E-03
 10    6           0.15679E-04    0.00000E+00         0.15853E-04   -0.52653E-14
 10    7           0.00000E+00   -0.16212E-03         0.13719E-14   -0.26116E-03
 10    8          -0.12434E+00    0.00000E+00        -0.12491E+00   -0.51763E-14
 10    9           0.00000E+00    0.39317E-03        -0.64994E-14    0.36615E-03
 10   10           0.27660E-05    0.00000E+00         0.28193E-05   -0.21880E-14
 11  -11           0.00000E+00   -0.39127E-03         0.17899E-13   -0.39061E-03
 11  -10           0.60695E-04    0.00000E+00         0.80437E-04    0.33767E-14
 11   -9           0.00000E+00   -0.11909E-03         0.40123E-13   -0.84260E-04
 11   -8          -0.59183E-03    0.00000E+00        -0.63480E-03   -0.53907E-13
 11   -7           0.00000E+00   -0.75079E-03        -0.14857E-13   -0.77336E-03
 11   -6          -0.10861E-02    0.00000E+00        -0.11698E-02   -0.10976E-14
 11   -5           0.00000E+00   -0.17198E-02         0.39434E-13   -0.18445E-02
 11   -4          -0.13967E-03    0.00000E+00        -0.11500E-03   -0.12957E-13
 11   -3           0.00000E+00   -0.11465E-02         0.28597E-13   -0.12240E-02
 11   -2           0.93243E-03    0.00000E+00         0.10272E-02   -0.23940E-14
 11   -1           0.00000E+00   -0.22316E-03        -0.14227E-13   -0.25651E-03
 11    0           0.22937E-02    0.00000E+00         0.23989E-02    0.57692E-13
 11    1           0.00000E+00   -0.22316E-03        -0.14320E-13   -0.25651E-03
 11    2           0.93243E-03    0.00000E+00         0.10272E-02   -0.24215E-14
 11    3           0.00000E+00   -0.11465E-02         0.28540E-13   -0.12240E-02
 11    4          -0.13967E-03    0.00000E+00        -0.11500E-03   -0.12969E-13
 11    5           0.00000E+00   -0.17198E-02         0.39677E-13   -0.18445E-02
 11    6          -0.10861E-02    0.00000E+00        -0.11698E-02   -0.96223E-15
 11    7           0.00000E+00   -0.75079E-03        -0.14167E-13   -0.77336E-03
 11    8          -0.59183E-03    0.00000E+00        -0.63480E-03   -0.53911E-13
 11    9           0.00000E+00   -0.11909E-03         0.39970E-13   -0.84260E-04
 11   10           0.60695E-04    0.00000E+00         0.80437E-04    0.33158E-14
 11   11           0.00000E+00   -0.39127E-03         0.18094E-13   -0.39061E-03
 12  -12          -0.12741E+00    0.00000E+00        -0.16136E+00   -0.15241E-13
 12  -11           0.00000E+00    0.90438E-03         0.96319E-14    0.88487E-03
 12  -10           0.80320E-05    0.00000E+00         0.74220E-05   -0.29405E-14
 12   -9           0.00000E+00   -0.52725E-03         0.49136E-13   -0.89840E-03
 12   -8           0.18041E+00    0.00000E+00         0.28675E+00    0.12670E-12
 12   -7           0.00000E+00    0.33319E-02        -0.10379E-12    0.38377E-02
 12   -6           0.18810E-04    0.00000E+00         0.21653E-04   -0.33833E-14
 12   -5           0.00000E+00    0.23944E-02        -0.82388E-13    0.26868E-02
 12   -4          -0.19947E+00    0.00000E+00        -0.28064E+00   -0.70805E-13
 12   -3           0.00000E+00    0.96924E-03         0.12501E-13    0.88694E-03
 12   -2           0.54000E-04    0.00000E+00         0.66685E-04   -0.29730E-14
 12   -1           0.00000E+00   -0.20156E-02         0.36735E-13   -0.21203E-02
 12    0          -0.13166E+00    0.00000E+00        -0.14484E+00    0.22235E-13
 12    1           0.00000E+00   -0.20156E-02         0.35112E-13   -0.21203E-02
 12    2           0.54000E-04    0.00000E+00         0.66685E-04   -0.63615E-14
 12    3           0.00000E+00    0.96924E-03         0.80417E-14    0.88694E-03
 12    4          -0.19947E+00    0.00000E+00        -0.28064E+00   -0.71409E-13
 12    5           0.00000E+00    0.23944E-02        -0.87053E-13    0.26868E-02
 12    6           0.18810E-04    0.00000E+00         0.21653E-04   -0.35729E-14
 12    7           0.00000E+00    0.33319E-02        -0.98009E-13    0.38377E-02
 12    8           0.18041E+00    0.00000E+00         0.28675E+00    0.12481E-12
 12    9           0.00000E+00   -0.52725E-03         0.43445E-13   -0.89840E-03
 12   10           0.80320E-05    0.00000E+00         0.74220E-05   -0.42552E-14
 12   11           0.00000E+00    0.90438E-03         0.15927E-13    0.88487E-03
 12   12          -0.12741E+00    0.00000E+00        -0.16136E+00   -0.61202E-14

          multipole moments for atom type=    5

  l   m                   original                      plane wave
  0    0          -0.33226E+00    0.00000E+00         0.66998E+00   -0.25005E-15
  1   -1           0.00000E+00   -0.25615E-04         0.63475E-16   -0.25068E-04
  1    0          -0.36225E-04    0.00000E+00        -0.35452E-04   -0.18719E-16
  1    1           0.00000E+00   -0.25615E-04        -0.32087E-16   -0.25068E-04
  2   -2           0.21642E-05    0.00000E+00         0.20103E-05    0.30993E-18
  2   -1           0.00000E+00    0.90859E-03        -0.34908E-15    0.10683E-02
  2    0          -0.17671E-05    0.00000E+00        -0.16414E-05    0.14491E-18
  2    1           0.00000E+00    0.90859E-03        -0.35516E-15    0.10683E-02
  2    2           0.21642E-05    0.00000E+00         0.20103E-05   -0.58142E-18
  3   -3           0.00000E+00   -0.17568E-03        -0.73719E-16   -0.17144E-03
  3   -2           0.79593E-04    0.00000E+00         0.79537E-04   -0.53602E-16
  3   -1           0.00000E+00   -0.23676E-03        -0.20898E-15   -0.23340E-03
  3    0           0.40145E-03    0.00000E+00         0.39381E-03   -0.26444E-15
  3    1           0.00000E+00   -0.23676E-03        -0.98038E-16   -0.23340E-03
  3    2           0.79593E-04    0.00000E+00         0.79537E-04   -0.48452E-16
  3    3           0.00000E+00   -0.17568E-03        -0.16530E-15   -0.17144E-03
  4   -4          -0.17624E+00    0.00000E+00        -0.17579E+00    0.90896E-15
  4   -3           0.00000E+00   -0.18869E-02         0.27249E-15   -0.18676E-02
  4   -2           0.39162E-05    0.00000E+00         0.37821E-05    0.35045E-17
  4   -1           0.00000E+00    0.71317E-03        -0.16665E-15    0.70588E-03
  4    0          -0.29490E+00    0.00000E+00        -0.29414E+00    0.15333E-14
  4    1           0.00000E+00    0.71317E-03        -0.50944E-16    0.70588E-03
  4    2           0.39162E-05    0.00000E+00         0.37821E-05    0.18590E-16
  4    3           0.00000E+00   -0.18869E-02         0.30379E-15   -0.18676E-02
  4    4          -0.17624E+00    0.00000E+00        -0.17579E+00    0.90622E-15
  5   -5           0.00000E+00   -0.38689E-03        -0.22909E-15   -0.38265E-03
  5   -4          -0.19696E-03    0.00000E+00        -0.19481E-03    0.33247E-15
  5   -3           0.00000E+00   -0.10870E-03        -0.98757E-16   -0.10765E-03
  5   -2          -0.73745E-05    0.00000E+00        -0.74812E-05    0.21515E-15
  5   -1           0.00000E+00   -0.36130E-03        -0.55319E-15   -0.35756E-03
  5    0          -0.71160E-03    0.00000E+00        -0.70406E-03    0.49919E-15
  5    1           0.00000E+00   -0.36130E-03        -0.47202E-15   -0.35756E-03
  5    2          -0.73745E-05    0.00000E+00        -0.74812E-05    0.21007E-15
  5    3           0.00000E+00   -0.10870E-03         0.98975E-16   -0.10765E-03
  5    4          -0.19696E-03    0.00000E+00        -0.19481E-03    0.34634E-15
  5    5           0.00000E+00   -0.38689E-03        -0.15574E-15   -0.38265E-03
  6   -6          -0.18709E-05    0.00000E+00        -0.18687E-05   -0.73627E-17
  6   -5           0.00000E+00   -0.82558E-03         0.52095E-15   -0.82394E-03
  6   -4           0.35140E+00    0.00000E+00         0.35519E+00   -0.18817E-14
  6   -3           0.00000E+00    0.62400E-03        -0.39041E-15    0.63006E-03
  6   -2          -0.12614E-05    0.00000E+00        -0.12599E-05   -0.21187E-16
  6   -1           0.00000E+00   -0.13121E-03        -0.14454E-15   -0.11941E-03
  6    0          -0.18783E+00    0.00000E+00        -0.18985E+00    0.10208E-14
  6    1           0.00000E+00   -0.13121E-03        -0.11586E-15   -0.11941E-03
  6    2          -0.12614E-05    0.00000E+00        -0.12599E-05   -0.42220E-17
  6    3           0.00000E+00    0.62400E-03        -0.59663E-15    0.63006E-03
  6    4           0.35140E+00    0.00000E+00         0.35519E+00   -0.18283E-14
  6    5           0.00000E+00   -0.82558E-03         0.43696E-15   -0.82394E-03
  6    6          -0.18709E-05    0.00000E+00        -0.18687E-05   -0.46250E-16
  7   -7           0.00000E+00    0.34273E-03        -0.58123E-15    0.33856E-03
  7   -6          -0.37891E-05    0.00000E+00        -0.41649E-05    0.37933E-15
  7   -5           0.00000E+00    0.11242E-04        -0.20934E-14    0.10619E-04
  7   -4          -0.26571E-03    0.00000E+00        -0.26355E-03    0.28168E-14
  7   -3           0.00000E+00    0.18038E-03        -0.21074E-15    0.17814E-03
  7   -2          -0.40571E-04    0.00000E+00        -0.40751E-04    0.15093E-14
  7   -1           0.00000E+00    0.35469E-03         0.23195E-14    0.35164E-03
  7    0          -0.63823E-03    0.00000E+00        -0.63085E-03   -0.74837E-15
  7    1           0.00000E+00    0.35469E-03         0.23096E-14    0.35164E-03
  7    2          -0.40571E-04    0.00000E+00        -0.40751E-04    0.16202E-14
  7    3           0.00000E+00    0.18038E-03        -0.17531E-15    0.17814E-03
  7    4          -0.26571E-03    0.00000E+00        -0.26355E-03    0.28554E-14
  7    5           0.00000E+00    0.11242E-04        -0.22374E-14    0.10619E-04
  7    6          -0.37891E-05    0.00000E+00        -0.41649E-05    0.36603E-15
  7    7           0.00000E+00    0.34273E-03        -0.60205E-15    0.33856E-03
  8   -8           0.10586E+00    0.00000E+00         0.10629E+00    0.61736E-16
  8   -7           0.00000E+00    0.15460E-03        -0.52362E-15    0.16332E-03
  8   -6          -0.97939E-06    0.00000E+00        -0.88975E-06   -0.10281E-15
  8   -5           0.00000E+00    0.12143E-02        -0.12653E-14    0.12201E-02
  8   -4           0.69479E-01    0.00000E+00         0.69760E-01    0.47140E-15
  8   -3           0.00000E+00    0.56579E-03        -0.28950E-15    0.57525E-03
  8   -2          -0.39632E-05    0.00000E+00        -0.37055E-05   -0.31133E-15
  8   -1           0.00000E+00   -0.62406E-03         0.14100E-14   -0.63151E-03
  8    0           0.18476E+00    0.00000E+00         0.18551E+00    0.74741E-15
  8    1           0.00000E+00   -0.62406E-03         0.11201E-15   -0.63151E-03
  8    2          -0.39632E-05    0.00000E+00        -0.37055E-05    0.15359E-15
  8    3           0.00000E+00    0.56579E-03        -0.94901E-15    0.57525E-03
  8    4           0.69479E-01    0.00000E+00         0.69760E-01    0.88526E-16
  8    5           0.00000E+00    0.12143E-02        -0.20351E-14    0.12201E-02
  8    6          -0.97939E-06    0.00000E+00        -0.88975E-06    0.94885E-16
  8    7           0.00000E+00    0.15460E-03         0.45116E-15    0.16332E-03
  8    8           0.10586E+00    0.00000E+00         0.10629E+00    0.92387E-15
  9   -9           0.00000E+00    0.41139E-03        -0.84720E-14    0.40726E-03
  9   -8           0.85333E-04    0.00000E+00         0.89573E-04    0.87572E-15
  9   -7           0.00000E+00    0.27022E-04        -0.74638E-14    0.20119E-04
  9   -6           0.62412E-04    0.00000E+00         0.62784E-04   -0.42616E-15
  9   -5           0.00000E+00    0.72471E-04        -0.61290E-14    0.69115E-04
  9   -4           0.31341E-03    0.00000E+00         0.31670E-03   -0.31081E-14
  9   -3           0.00000E+00    0.13798E-03        -0.27337E-14    0.13120E-03
  9   -2          -0.11203E-04    0.00000E+00        -0.11930E-04   -0.24932E-14
  9   -1           0.00000E+00    0.38880E-03        -0.19780E-14    0.38833E-03
  9    0           0.68689E-03    0.00000E+00         0.67327E-03    0.17845E-13
  9    1           0.00000E+00    0.38880E-03        -0.19821E-14    0.38833E-03
  9    2          -0.11203E-04    0.00000E+00        -0.11930E-04   -0.24789E-14
  9    3           0.00000E+00    0.13798E-03        -0.28683E-14    0.13120E-03
  9    4           0.31341E-03    0.00000E+00         0.31670E-03   -0.30620E-14
  9    5           0.00000E+00    0.72471E-04        -0.62254E-14    0.69115E-04
  9    6           0.62412E-04    0.00000E+00         0.62784E-04   -0.33752E-15
  9    7           0.00000E+00    0.27022E-04        -0.73780E-14    0.20119E-04
  9    8           0.85333E-04    0.00000E+00         0.89573E-04    0.76588E-15
  9    9           0.00000E+00    0.41139E-03        -0.82755E-14    0.40726E-03
 10  -10           0.65193E-05    0.00000E+00         0.71647E-05    0.21250E-14
 10   -9           0.00000E+00    0.39232E-03        -0.41135E-14    0.36515E-03
 10   -8          -0.12434E+00    0.00000E+00        -0.12491E+00   -0.18473E-14
 10   -7           0.00000E+00   -0.15220E-03        -0.63235E-15   -0.25090E-03
 10   -6           0.97151E-05    0.00000E+00         0.10026E-04    0.22708E-15
 10   -5           0.00000E+00    0.12567E-03        -0.14181E-14    0.15534E-03
 10   -4          -0.10446E+00    0.00000E+00        -0.10494E+00   -0.91806E-15
 10   -3           0.00000E+00   -0.47428E-03         0.39808E-14   -0.38214E-03
 10   -2           0.27786E-05    0.00000E+00         0.31813E-05   -0.51121E-15
 10   -1           0.00000E+00   -0.18789E-03        -0.89904E-15   -0.17531E-03
 10    0           0.10366E+00    0.00000E+00         0.10414E+00    0.10246E-14
 10    1           0.00000E+00   -0.18789E-03         0.82820E-15   -0.17531E-03
 10    2           0.27786E-05    0.00000E+00         0.31813E-05    0.12629E-15
 10    3           0.00000E+00   -0.47428E-03         0.77411E-14   -0.38214E-03
 10    4          -0.10446E+00    0.00000E+00        -0.10494E+00   -0.80842E-15
 10    5           0.00000E+00    0.12567E-03        -0.33317E-14    0.15534E-03
 10    6           0.97151E-05    0.00000E+00         0.10026E-04    0.10456E-14
 10    7           0.00000E+00   -0.15220E-03         0.24491E-14   -0.25090E-03
 10    8          -0.12434E+00    0.00000E+00        -0.12491E+00   -0.14397E-14
 10    9           0.00000E+00    0.39232E-03        -0.78635E-14    0.36515E-03
 10   10           0.65193E-05    0.00000E+00         0.71647E-05   -0.23339E-14
 11  -11           0.00000E+00   -0.82569E-03         0.22609E-13   -0.82657E-03
 11  -10           0.10574E-04    0.00000E+00         0.10002E-04    0.18131E-14
 11   -9           0.00000E+00   -0.54212E-03         0.56495E-13   -0.53635E-03
 11   -8           0.13230E-03    0.00000E+00         0.13419E-03   -0.73068E-13
 11   -7           0.00000E+00   -0.63021E-03        -0.19144E-13   -0.62723E-03
 11   -6          -0.22498E-04    0.00000E+00        -0.22957E-04    0.89311E-15
 11   -5           0.00000E+00   -0.48147E-03         0.52224E-13   -0.47829E-03
 11   -4           0.12923E-04    0.00000E+00         0.19046E-04   -0.18517E-13
 11   -3           0.00000E+00   -0.45096E-03         0.42103E-13   -0.45056E-03
 11   -2           0.39887E-04    0.00000E+00         0.39260E-04   -0.35219E-15
 11   -1           0.00000E+00   -0.55347E-03        -0.18681E-13   -0.55510E-03
 11    0           0.20467E-02    0.00000E+00         0.20414E-02    0.79684E-13
 11    1           0.00000E+00   -0.55347E-03        -0.18497E-13   -0.55510E-03
 11    2           0.39887E-04    0.00000E+00         0.39260E-04   -0.15322E-14
 11    3           0.00000E+00   -0.45096E-03         0.41807E-13   -0.45056E-03
 11    4           0.12923E-04    0.00000E+00         0.19046E-04   -0.18579E-13
 11    5           0.00000E+00   -0.48147E-03         0.51877E-13   -0.47829E-03
 11    6          -0.22498E-04    0.00000E+00        -0.22957E-04    0.24764E-15
 11    7           0.00000E+00   -0.63021E-03        -0.18006E-13   -0.62723E-03
 11    8           0.13230E-03    0.00000E+00         0.13419E-03   -0.73265E-13
 11    9           0.00000E+00   -0.54212E-03         0.55797E-13   -0.53635E-03
 11   10           0.10574E-04    0.00000E+00         0.10002E-04    0.93524E-15
 11   11           0.00000E+00   -0.82569E-03         0.22977E-13   -0.82657E-03
 12  -12          -0.12739E+00    0.00000E+00        -0.16133E+00   -0.13322E-13
 12  -11           0.00000E+00    0.89943E-03         0.16266E-13    0.88049E-03
 12  -10           0.20231E-04    0.00000E+00         0.20574E-04   -0.11861E-14
 12   -9           0.00000E+00   -0.52177E-03         0.68049E-13   -0.89331E-03
 12   -8           0.18046E+00    0.00000E+00         0.28680E+00    0.10872E-12
 12   -7           0.00000E+00    0.33535E-02        -0.96710E-13    0.38695E-02
 12   -6           0.16892E-04    0.00000E+00         0.17018E-04   -0.78156E-15
 12   -5           0.00000E+00    0.24250E-02        -0.67458E-13    0.27274E-02
 12   -4          -0.19951E+00    0.00000E+00        -0.28068E+00   -0.57694E-13
 12   -3           0.00000E+00    0.97226E-03         0.26375E-13    0.89200E-03
 12   -2           0.16218E-04    0.00000E+00         0.15862E-04    0.26078E-14
 12   -1           0.00000E+00   -0.20322E-02         0.19768E-13   -0.21434E-02
 12    0          -0.13164E+00    0.00000E+00        -0.14482E+00    0.26410E-13
 12    1           0.00000E+00   -0.20322E-02         0.17964E-13   -0.21434E-02
 12    2           0.16218E-04    0.00000E+00         0.15862E-04   -0.50678E-15
 12    3           0.00000E+00    0.97226E-03         0.21814E-13    0.89200E-03
 12    4          -0.19951E+00    0.00000E+00        -0.28068E+00   -0.58244E-13
 12    5           0.00000E+00    0.24250E-02        -0.72099E-13    0.27274E-02
 12    6           0.16892E-04    0.00000E+00         0.17018E-04   -0.11124E-14
 12    7           0.00000E+00    0.33535E-02        -0.90933E-13    0.38695E-02
 12    8           0.18046E+00    0.00000E+00         0.28680E+00    0.10688E-12
 12    9           0.00000E+00   -0.52177E-03         0.62330E-13   -0.89331E-03
 12   10           0.20231E-04    0.00000E+00         0.20574E-04   -0.25703E-14
 12   11           0.00000E+00    0.89943E-03         0.22536E-13    0.88049E-03
 12   12          -0.12739E+00    0.00000E+00        -0.16133E+00   -0.42504E-14

          integral of pseudo charge density inside the slab=        0.000000   0.000000

     coulomb potential in the interstitial region:

          density-coulomb potential integrals


          interstitial :                   2.7826213342E+00

          muffin tin spheres :            -2.7833005284E+03

          total density-coulomb potenti    -2780.5179070388

          density-effective potential integrals for spin  1


          interstitial :                  -4.2314470368E-01

          muffin tin spheres :            -2.9671110384E+03

          total density-effective poten   -2.9675341831E+03

          charge density-energy density integrals


          interstitial :                  -2.4596552258E+00

          muffin tin spheres :            -1.3914043456E+02

          total charge density-energy d   -1.4160008978E+02

 Updated energy parameters for spin:           1
  Atom    1 3s branch from -3.50 to  0.93 htr. ; e_l =  0.0792
  Atom    1 3p branch from -2.11 to  1.33 htr. ; e_l =  0.2425
  Atom    1 3d branch from -9.99 to  1.70 htr. ; e_l =  0.4257
  Atom    1 4f branch from -9.99 to  3.26 htr. ; e_l =  0.5954
  Atom    2 3s branch from -3.50 to  0.93 htr. ; e_l =  0.0792
  Atom    2 3p branch from -2.11 to  1.33 htr. ; e_l =  0.2425
  Atom    2 3d branch from -9.99 to  1.70 htr. ; e_l =  0.4257
  Atom    2 4f branch from -9.99 to  3.26 htr. ; e_l =  0.5954
  Atom    3 3s branch from -3.50 to  0.93 htr. ; e_l =  0.0792
  Atom    3 3p branch from -2.11 to  1.33 htr. ; e_l =  0.2425
  Atom    3 3d branch from -9.99 to  1.70 htr. ; e_l =  0.4257
  Atom    3 4f branch from -9.99 to  3.26 htr. ; e_l =  0.5954
  Atom    4 3s branch from -3.50 to  0.93 htr. ; e_l =  0.0792
  Atom    4 3p branch from -2.11 to  1.33 htr. ; e_l =  0.2425
  Atom    4 3d branch from -9.99 to  1.70 htr. ; e_l =  0.4257
  Atom    4 4f branch from -9.99 to  3.26 htr. ; e_l =  0.5954
  Atom    5 3s branch from -3.50 to  0.93 htr. ; e_l =  0.0792
  Atom    5 3p branch from -2.11 to  1.33 htr. ; e_l =  0.2425
  Atom    5 3d branch from -9.99 to  1.70 htr. ; e_l =  0.4257
  Atom    5 4f branch from -9.99 to  3.26 htr. ; e_l =  0.5954

              basis set size:
      jsp    ikpt     nv      LOs  overall
       1       1     966       0     966
       1       2     978       0     978
       1       3     972       0     972
       1       4     972       0     972
       1       5     978       0     978
       1       6     960       0     960
       1       7     971       0     971
       1       8     974       0     974
       1       9     972       0     972
       1      10     971       0     971
       1      11     974       0     974
       1      12     974       0     974
       1      13     972       0     972
       1      14     974       0     974
       1      15     960       0     960
       1      16     953       0     953
       1      17     960       0     960
       1      18     974       0     974
       1      19     971       0     971
       1      20     960       0     960


 fermi energy and band-weighting factors:
at   0.37500   0.37500   0.37500   k-weight:    0.031250
   19 eigenvalues :
   -0.087388   -0.026147    0.093987    0.094069    0.094152    0.113315    0.113396    0.113476
    0.211897    0.211984    0.212070    0.306565    0.306672    0.306777    0.327699    0.354218
    0.354290    0.354358    0.485592
at   0.12500   0.37500   0.37500   k-weight:    0.031250
   19 eigenvalues :
   -0.087386    0.014272    0.034273    0.054370    0.054371    0.094157    0.188112    0.188114
    0.211527    0.250283    0.250285    0.278974    0.278975    0.288866    0.304625    0.304625
    0.397207    0.397209    0.428628
at   0.12500   0.50000   0.50000   k-weight:    0.031250
   19 eigenvalues :
   -0.056672   -0.016025    0.004200    0.044369    0.044369    0.084233    0.216843    0.216845
    0.255347    0.255349    0.274817    0.308310    0.308315    0.313088    0.313091    0.351246
    0.351929    0.351933    0.368251
at   0.62500   0.37500   0.37500   k-weight:    0.031250
   19 eigenvalues :
   -0.056676   -0.036300    0.004186    0.064253    0.064254    0.162295    0.162295    0.182178
    0.201941    0.201941    0.217405    0.310354    0.332021    0.332021    0.355077    0.393149
    0.400442    0.400447    0.422813
at   0.37500   0.12500   0.37500   k-weight:    0.062500
   19 eigenvalues :
   -0.087386    0.014275    0.034268    0.054313    0.054431    0.094155    0.188061    0.188162
    0.211533    0.250219    0.250350    0.278905    0.279042    0.288871    0.304591    0.304653
    0.397160    0.397256    0.428628
at   0.12500   0.12500   0.37500   k-weight:    0.062500
   19 eigenvalues :
   -0.097667    0.004200    0.044375    0.103471    0.103586    0.123579    0.123694    0.163339
    0.163457    0.178480    0.241124    0.269161    0.279798    0.299308    0.342773    0.342926
    0.370590    0.370738    0.459029
at   0.12500   0.25000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.077128   -0.016013    0.024316    0.044285    0.103968    0.123243    0.143237    0.182470
    0.197632    0.221211    0.239915    0.291176    0.298336    0.312650    0.336692    0.362235
    0.388530    0.407574    0.420449
at   0.62500   0.25000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.046480   -0.026145   -0.005909    0.014261    0.094068    0.133529    0.152663    0.191474
    0.226997    0.246063    0.265164    0.284364    0.319720    0.339342    0.356612    0.360682
    0.377370    0.394787    0.398707
at   0.37500   0.00000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.056672   -0.016024    0.004200    0.044311    0.044429    0.084231    0.216795    0.216898
    0.255281    0.255396    0.274820    0.308285    0.308356    0.313006    0.313174    0.351232
    0.351892    0.351979    0.368256
at   0.12500  -0.12500   0.37500   k-weight:    0.062500
   19 eigenvalues :
   -0.077128   -0.016013    0.024314    0.044287    0.103967    0.123244    0.143242    0.182463
    0.197626    0.221210    0.239918    0.291184    0.298338    0.312651    0.336690    0.362222
    0.388532    0.407585    0.420445
at   0.12500   0.00000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.066891   -0.046478    0.054277    0.074155    0.074272    0.133006    0.133120    0.152544
    0.192638    0.249951    0.250078    0.269340    0.269473    0.326299    0.372912    0.373022
    0.384217    0.392158    0.440298
at   0.37500   0.12500   0.62500   k-weight:    0.062500
   19 eigenvalues :
   -0.046478   -0.026149   -0.005906    0.014262    0.094067    0.133530    0.152664    0.191471
    0.226997    0.246059    0.265162    0.284363    0.319728    0.339343    0.356605    0.360681
    0.377372    0.394796    0.398708
at   0.37500   0.37500   0.62500   k-weight:    0.062500
   19 eigenvalues :
   -0.056675   -0.036301    0.004185    0.064196    0.064313    0.162239    0.162353    0.182171
    0.201879    0.201996    0.217414    0.310358    0.331937    0.332109    0.355077    0.393149
    0.400394    0.400500    0.422743
at   0.12500   0.37500   0.62500   k-weight:    0.062500
   19 eigenvalues :
   -0.046477   -0.026147   -0.005912    0.014264    0.094069    0.133528    0.152666    0.191471
    0.226994    0.246063    0.265158    0.284362    0.319731    0.339349    0.356606    0.360680
    0.377364    0.394784    0.398720
at   0.37500   0.25000   0.25000   k-weight:    0.031250
   19 eigenvalues :
   -0.097668    0.004200    0.044375    0.103526    0.103528    0.123634    0.123635    0.163402
    0.163402    0.178477    0.241127    0.269176    0.279797    0.299291    0.342860    0.342861
    0.370653    0.370653    0.459041
at   0.12500   0.12500   0.12500   k-weight:    0.031250
   19 eigenvalues :
   -0.118293    0.064376    0.103959    0.104040    0.104123    0.143732    0.143820    0.143898
    0.159121    0.159190    0.159264    0.182970    0.250478    0.250551    0.250626    0.423997
    0.424104    0.424210    0.489216
at   0.12500   0.25000   0.25000   k-weight:    0.031250
   19 eigenvalues :
   -0.107969    0.034372    0.074316    0.074317    0.093645    0.113890    0.153574    0.168840
    0.168843    0.192634    0.192637    0.231557    0.260304    0.260304    0.333927    0.360626
    0.360628    0.433616    0.449730
at   0.37500   0.50000   0.50000   k-weight:    0.031250
   19 eigenvalues :
   -0.066893   -0.046476    0.054278    0.074211    0.074212    0.133063    0.133063    0.152540
    0.192641    0.250019    0.250020    0.269409    0.269409    0.326303    0.372963    0.372963
    0.384211    0.392156    0.440299
at   0.37500   0.25000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.077129   -0.016012    0.024315    0.044286    0.103966    0.123242    0.143238    0.182470
    0.197625    0.221213    0.239928    0.291170    0.298339    0.312659    0.336690    0.362217
    0.388538    0.407582    0.420445
at   0.12500   0.00000   0.25000   k-weight:    0.062500
   19 eigenvalues :
   -0.107969    0.034372    0.074257    0.074374    0.093650    0.113886    0.153573    0.168795
    0.168896    0.192571    0.192693    0.231557    0.260248    0.260357    0.333926    0.360579
    0.360681    0.433618    0.449682

FERMIE:
          first approx. to ef    (T=0)  :   0.284362 htr   (energy of the highest occ. eigenvalue)
          number of occ. states  (T=0)  :        243
          first approx. to seigv (T=0)  :   2.960728 htr
          sum of weights of occ. states :  12.031250
          sum of semicore eigenvalues   :   0.000000 htr
          sum of semicore charge        :   0.000000 e



FERHIS:  Fermi-Energy by histogram:

          bandgap                     :   0.000001 htr
          charge neutrality (T=0)     :   0.062500    (zero if the highest occ. eigenvalue is "entirely" occupied)

     EF_NEWTON:  Adjust Fermi-Energy by Newton-Method.

               Number of iterations needed  :   5
               The error in the weight is   :  0.91038E-14
               The error in ef is           : -0.24350E-15 htr


     -->  new fermi energy            :   0.282992 htr
          valence charge              :  24.000000 e
          actual charge blw ef-8kt    :  23.375000 e
          actual charge blw ef+8kt    :  24.000000 e
          number of occ. states       :       250
          sum of the valence weights  :   12.000000
          entropy         :   0.257920 *kb htr/K =   0.00000 htr/K

          sum of val. single particle energies:         2.9430274973 htr



          valence density: spin= 1


 wavefunction parameters for atom type    1:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07917        3.7080513E-01  -1.8131042E-01    2       -3.5047736E-01  -6.9162491E-01    2   2.1610037E-01   3.2000326E-01
  1   0.24248       -4.3432487E-01   8.8825782E-02    1        2.9194461E-01   6.7709663E-01    2   1.5126536E-01   3.2001211E-01
  2   0.42569        5.0608075E-01   7.5220202E-02    0       -2.5109831E-01  -6.6965358E-01    1   1.1758126E-01   3.2001112E-01
  3   0.59536        6.5506774E-01   4.5151392E-01    0       -1.3505301E-01  -5.8160062E-01    1   2.5533088E-02   3.2000949E-01
  4   0.59536        7.6978322E-01   9.3981930E-01    0       -9.0530868E-02  -5.2623462E-01    1   9.4342271E-03   3.2000392E-01
  5   0.59536        8.6089128E-01   1.4590659E+00    0       -6.7622321E-02  -4.8631288E-01    1   4.5182834E-03   3.1999709E-01
  6   0.59536        9.3961958E-01   2.0139851E+00    0       -5.3473781E-02  -4.5516753E-01    1   2.4861011E-03   3.1998892E-01
  7   0.59536        1.0103578E+00   2.6048193E+00    0       -4.3854360E-02  -4.2976072E-01    1   1.4962935E-03   3.1997939E-01
  8   0.59536        1.0753474E+00   3.2306636E+00    0       -3.6903756E-02  -4.0841883E-01    1   9.6006578E-04   3.1996850E-01
  9   0.59536        1.1359179E+00   3.8903062E+00    0       -3.1662409E-02  -3.9010978E-01    1   6.4661070E-04   3.1995623E-01
 10   0.59536        1.1929374E+00   4.5824935E+00    0       -2.7581700E-02  -3.7414834E-01    1   4.5249123E-04   3.1994258E-01
 11   0.59536        1.2470119E+00   5.3060210E+00    0       -2.4324382E-02  -3.6005538E-01    1   3.2666345E-04   3.1992767E-01
 12   0.59536        1.2985859E+00   6.0597629E+00    0       -2.1671360E-02  -3.4748154E-01    1   2.4201213E-04   3.1991134E-01


 wavefunction parameters for atom type    2:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07917        3.7080460E-01  -1.8131099E-01    2       -3.5047791E-01  -6.9162509E-01    2   2.1610107E-01   3.2000326E-01
  1   0.24248       -4.3432434E-01   8.8826549E-02    1        2.9194512E-01   6.7709683E-01    2   1.5126591E-01   3.2001211E-01
  2   0.42570        5.0608026E-01   7.5219358E-02    0       -2.5109880E-01  -6.6965388E-01    1   1.1758177E-01   3.2001112E-01
  3   0.59536        6.5506755E-01   4.5151337E-01    0       -1.3505311E-01  -5.8160075E-01    1   2.5533137E-02   3.2000949E-01
  4   0.59536        7.6978312E-01   9.3981890E-01    0       -9.0530905E-02  -5.2623469E-01    1   9.4342370E-03   3.2000392E-01
  5   0.59536        8.6089121E-01   1.4590656E+00    0       -6.7622338E-02  -4.8631292E-01    1   4.5182864E-03   3.1999709E-01
  6   0.59536        9.3961953E-01   2.0139849E+00    0       -5.3473790E-02  -4.5516756E-01    1   2.4861022E-03   3.1998892E-01
  7   0.59536        1.0103577E+00   2.6048191E+00    0       -4.3854365E-02  -4.2976074E-01    1   1.4962940E-03   3.1997939E-01
  8   0.59536        1.0753474E+00   3.2306634E+00    0       -3.6903760E-02  -4.0841884E-01    1   9.6006601E-04   3.1996850E-01
  9   0.59536        1.1359179E+00   3.8903060E+00    0       -3.1662411E-02  -3.9010979E-01    1   6.4661082E-04   3.1995623E-01
 10   0.59536        1.1929374E+00   4.5824934E+00    0       -2.7581702E-02  -3.7414834E-01    1   4.5249130E-04   3.1994258E-01
 11   0.59536        1.2470119E+00   5.3060209E+00    0       -2.4324383E-02  -3.6005539E-01    1   3.2666349E-04   3.1992767E-01
 12   0.59536        1.2985859E+00   6.0597628E+00    0       -2.1671361E-02  -3.4748154E-01    1   2.4201215E-04   3.1991134E-01


 wavefunction parameters for atom type    3:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07918        3.7080380E-01  -1.8131189E-01    2       -3.5047871E-01  -6.9162533E-01    2   2.1610208E-01   3.2000326E-01
  1   0.24248       -4.3432355E-01   8.8827727E-02    1        2.9194586E-01   6.7709712E-01    2   1.5126670E-01   3.2001211E-01
  2   0.42570        5.0607952E-01   7.5218039E-02    0       -2.5109952E-01  -6.6965431E-01    1   1.1758252E-01   3.2001112E-01
  3   0.59537        6.5506724E-01   4.5151246E-01    0       -1.3505327E-01  -5.8160095E-01    1   2.5533210E-02   3.2000949E-01
  4   0.59537        7.6978295E-01   9.3981824E-01    0       -9.0530964E-02  -5.2623480E-01    1   9.4342524E-03   3.2000392E-01
  5   0.59537        8.6089111E-01   1.4590651E+00    0       -6.7622365E-02  -4.8631299E-01    1   4.5182911E-03   3.1999709E-01
  6   0.59537        9.3961946E-01   2.0139845E+00    0       -5.3473804E-02  -4.5516760E-01    1   2.4861040E-03   3.1998892E-01
  7   0.59537        1.0103577E+00   2.6048187E+00    0       -4.3854374E-02  -4.2976077E-01    1   1.4962948E-03   3.1997939E-01
  8   0.59537        1.0753473E+00   3.2306631E+00    0       -3.6903765E-02  -4.0841886E-01    1   9.6006639E-04   3.1996850E-01
  9   0.59537        1.1359179E+00   3.8903058E+00    0       -3.1662414E-02  -3.9010981E-01    1   6.4661102E-04   3.1995623E-01
 10   0.59537        1.1929374E+00   4.5824931E+00    0       -2.7581704E-02  -3.7414835E-01    1   4.5249141E-04   3.1994258E-01
 11   0.59537        1.2470119E+00   5.3060207E+00    0       -2.4324385E-02  -3.6005540E-01    1   3.2666355E-04   3.1992767E-01
 12   0.59537        1.2985859E+00   6.0597626E+00    0       -2.1671362E-02  -3.4748155E-01    1   2.4201219E-04   3.1991134E-01


 wavefunction parameters for atom type    4:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07918        3.7080357E-01  -1.8131216E-01    2       -3.5047895E-01  -6.9162541E-01    2   2.1610238E-01   3.2000326E-01
  1   0.24249       -4.3432332E-01   8.8828083E-02    1        2.9194609E-01   6.7709721E-01    2   1.5126694E-01   3.2001211E-01
  2   0.42570        5.0607930E-01   7.5217641E-02    0       -2.5109974E-01  -6.6965444E-01    1   1.1758275E-01   3.2001112E-01
  3   0.59537        6.5506714E-01   4.5151219E-01    0       -1.3505332E-01  -5.8160101E-01    1   2.5533233E-02   3.2000949E-01
  4   0.59537        7.6978290E-01   9.3981804E-01    0       -9.0530982E-02  -5.2623483E-01    1   9.4342570E-03   3.2000392E-01
  5   0.59537        8.6089107E-01   1.4590649E+00    0       -6.7622374E-02  -4.8631301E-01    1   4.5182925E-03   3.1999709E-01
  6   0.59537        9.3961944E-01   2.0139843E+00    0       -5.3473809E-02  -4.5516761E-01    1   2.4861046E-03   3.1998892E-01
  7   0.59537        1.0103576E+00   2.6048186E+00    0       -4.3854376E-02  -4.2976078E-01    1   1.4962950E-03   3.1997939E-01
  8   0.59537        1.0753473E+00   3.2306630E+00    0       -3.6903767E-02  -4.0841887E-01    1   9.6006650E-04   3.1996850E-01
  9   0.59537        1.1359179E+00   3.8903057E+00    0       -3.1662415E-02  -3.9010981E-01    1   6.4661108E-04   3.1995623E-01
 10   0.59537        1.1929374E+00   4.5824931E+00    0       -2.7581705E-02  -3.7414836E-01    1   4.5249144E-04   3.1994258E-01
 11   0.59537        1.2470119E+00   5.3060206E+00    0       -2.4324385E-02  -3.6005540E-01    1   3.2666357E-04   3.1992767E-01
 12   0.59537        1.2985859E+00   6.0597626E+00    0       -2.1671362E-02  -3.4748155E-01    1   2.4201220E-04   3.1991134E-01


 wavefunction parameters for atom type    5:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07918        3.7080372E-01  -1.8131197E-01    2       -3.5047880E-01  -6.9162536E-01    2   2.1610219E-01   3.2000326E-01
  1   0.24248       -4.3432348E-01   8.8827838E-02    1        2.9194594E-01   6.7709715E-01    2   1.5126678E-01   3.2001211E-01
  2   0.42570        5.0607945E-01   7.5217918E-02    0       -2.5109960E-01  -6.6965436E-01    1   1.1758260E-01   3.2001112E-01
  3   0.59537        6.5506721E-01   4.5151239E-01    0       -1.3505329E-01  -5.8160097E-01    1   2.5533218E-02   3.2000949E-01
  4   0.59537        7.6978293E-01   9.3981819E-01    0       -9.0530970E-02  -5.2623481E-01    1   9.4342538E-03   3.2000392E-01
  5   0.59537        8.6089110E-01   1.4590651E+00    0       -6.7622368E-02  -4.8631300E-01    1   4.5182915E-03   3.1999709E-01
  6   0.59537        9.3961945E-01   2.0139844E+00    0       -5.3473806E-02  -4.5516760E-01    1   2.4861042E-03   3.1998892E-01
  7   0.59537        1.0103577E+00   2.6048187E+00    0       -4.3854374E-02  -4.2976077E-01    1   1.4962948E-03   3.1997939E-01
  8   0.59537        1.0753473E+00   3.2306631E+00    0       -3.6903765E-02  -4.0841886E-01    1   9.6006642E-04   3.1996850E-01
  9   0.59537        1.1359179E+00   3.8903058E+00    0       -3.1662415E-02  -3.9010981E-01    1   6.4661103E-04   3.1995623E-01
 10   0.59537        1.1929374E+00   4.5824931E+00    0       -2.7581704E-02  -3.7414835E-01    1   4.5249141E-04   3.1994258E-01
 11   0.59537        1.2470119E+00   5.3060206E+00    0       -2.4324385E-02  -3.6005540E-01    1   3.2666356E-04   3.1992767E-01
 12   0.59537        1.2985859E+00   6.0597626E+00    0       -2.1671362E-02  -3.4748155E-01    1   2.4201219E-04   3.1991134E-01

     l-like charge
     atom     s        p        d        f        total
 -->  1    0.82541  0.82012  0.16630  0.01108    1.82379
 -->  2    0.82541  0.82010  0.16630  0.01108    1.82377
 -->  3    0.82540  0.82008  0.16629  0.01108    1.82374
 -->  4    0.82540  0.82007  0.16629  0.01108    1.82373
 -->  5    0.82540  0.82007  0.16629  0.01108    1.82373

 FORCES: EQUATION A8 FOR ATOM TYPE   1
 FX_A8=  0.000000  0.000000 FY_A8= -0.000882  0.000000 FZ_A8= -0.000882  0.000000
 FORCES: EQUATION A8 FOR ATOM TYPE   2
 FX_A8=  0.000000  0.000000 FY_A8=  0.000553  0.000000 FZ_A8=  0.000553  0.000000
 FORCES: EQUATION A8 FOR ATOM TYPE   3
 FX_A8=  0.000304  0.000000 FY_A8= -0.000046  0.000000 FZ_A8=  0.000247  0.000000
 FORCES: EQUATION A8 FOR ATOM TYPE   4
 FX_A8=  0.000000  0.000000 FY_A8= -0.000066  0.000000 FZ_A8= -0.000066  0.000000
 FORCES: EQUATION A8 FOR ATOM TYPE   5
 FX_A8=  0.000000  0.000000 FY_A8= -0.000009  0.000000 FZ_A8= -0.000009  0.000000

 FORCES: EQUATION A12 FOR ATOM TYPE   1
 FX_A12=  0.000000  0.000000 FY_A12=  0.001684  0.000000 FZ_A12=  0.001684  0.000000
 FORCES: EQUATION A12 FOR ATOM TYPE   2
 FX_A12=  0.000000  0.000000 FY_A12= -0.000999  0.000000 FZ_A12= -0.000999  0.000000
 FORCES: EQUATION A12 FOR ATOM TYPE   3
 FX_A12= -0.000542  0.000000 FY_A12=  0.000071  0.000000 FZ_A12= -0.000455  0.000000
 FORCES: EQUATION A12 FOR ATOM TYPE   4
 FX_A12=  0.000000  0.000000 FY_A12=  0.000085  0.000000 FZ_A12=  0.000085  0.000000
 FORCES: EQUATION A12 FOR ATOM TYPE   5
 FX_A12=  0.000000  0.000000 FY_A12= -0.000002  0.000000 FZ_A12= -0.000002  0.000000

 FORCES: EQUATION A21 FOR ATOM TYPE   1
 FX_A21=  0.000000  0.000000 FY_A21= -0.000750  0.000000 FZ_A21= -0.000750  0.000000
 FORCES: EQUATION A21 FOR ATOM TYPE   2
 FX_A21=  0.000000  0.000000 FY_A21=  0.000414  0.000000 FZ_A21=  0.000414  0.000000
 FORCES: EQUATION A21 FOR ATOM TYPE   3
 FX_A21=  0.000219  0.000000 FY_A21= -0.000023  0.000000 FZ_A21=  0.000193  0.000000
 FORCES: EQUATION A21 FOR ATOM TYPE   4
 FX_A21=  0.000000  0.000000 FY_A21= -0.000017  0.000000 FZ_A21= -0.000017  0.000000
 FORCES: EQUATION A21 FOR ATOM TYPE   5
 FX_A21=  0.000000  0.000000 FY_A21=  0.000013  0.000000 FZ_A21=  0.000013  0.000000

          total charge for spin  1=   24.000000
          interst. charge =       9.410047
          mt charge=              1.823790    1.823766    1.823735    1.823726

          mt charge=              1.823731

          total charge  =   24.000000


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    1  (spin 1)
          kinetic energy=  0.239028865964E+03     sum of the eigenvalues= -0.129193450591E+03
          0.00159165  electrons lost from core.


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    2  (spin 1)
          kinetic energy=  0.239028880912E+03     sum of the eigenvalues= -0.129193461952E+03
          0.00159164  electrons lost from core.


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    3  (spin 1)
          kinetic energy=  0.239028895688E+03     sum of the eigenvalues= -0.129193473834E+03
          0.00159163  electrons lost from core.


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    4  (spin 1)
          kinetic energy=  0.239028900205E+03     sum of the eigenvalues= -0.129193475615E+03
          0.00159163  electrons lost from core.


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    5  (spin 1)
          kinetic energy=  0.239028898071E+03     sum of the eigenvalues= -0.129193472508E+03
          0.00159163  electrons lost from core.

          total charge for spin  1=  104.000000
          interst. charge =       9.422407
          mt charge=             11.822245   11.822221   11.822190   11.822181

          mt charge=             11.822186

          total charge  =  104.000000

          zc=   104.000000     qfix=    1.000000



     t o t a l  e n e r g y

          sum of eigenvalues =             -1030.6047285057

          density-coulomb potential int    -2780.5179070388

          density-effective potential i    -2967.5341831412

          charge density-ex.-corr.energ     -141.6000897843

 FORCES: EQUATION A3 FOR ATOM TYPE   1
 FX_A3=  0.000000  0.000000 FY_A3=  0.001497  0.000000 FZ_A3=  0.001497  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   2
 FX_A3=  0.000000  0.000000 FY_A3= -0.000284  0.000000 FZ_A3= -0.000284  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   3
 FX_A3= -0.000020  0.000000 FY_A3= -0.000236  0.000000 FZ_A3= -0.000254  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   4
 FX_A3=  0.000000  0.000000 FY_A3= -0.000085  0.000000 FZ_A3= -0.000085  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   5
 FX_A3=  0.000000  0.000000 FY_A3= -0.000149  0.000000 FZ_A3= -0.000149  0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   1
 FX_IS=  0.000000  0.000000 FY_IS=  0.000003  0.000000 FZ_IS=  0.000003  0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   1
 FX_MT=  0.000000  0.000000 FY_MT=  0.000000  0.000000 FZ_MT=  0.000001  0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   2
 FX_IS=  0.000000  0.000000 FY_IS= -0.000002  0.000000 FZ_IS= -0.000002  0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   2
 FX_MT=  0.000000  0.000000 FY_MT=  0.000000  0.000000 FZ_MT=  0.000000  0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   3
 FX_IS= -0.000001  0.000000 FY_IS=  0.000000  0.000000 FZ_IS= -0.000001  0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   3
 FX_MT=  0.000000  0.000000 FY_MT=  0.000000  0.000000 FZ_MT=  0.000000  0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   4
 FX_IS=  0.000000  0.000000 FY_IS=  0.000000  0.000000 FZ_IS=  0.000000  0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   4
 FX_MT=  0.000000  0.000000 FY_MT=  0.000016  0.000000 FZ_MT= -0.000001  0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   5
 FX_IS=  0.000000  0.000000 FY_IS=  0.000000  0.000000 FZ_IS=  0.000000  0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   5
 FX_MT=  0.000000  0.000000 FY_MT=  0.000015  0.000000 FZ_MT=  0.000000  0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   1
 FX_A4=  0.000000  0.000000 FY_A4= -0.002106  0.000000 FZ_A4= -0.002106  0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   2
 FX_A4=  0.000000  0.000000 FY_A4=  0.000645  0.000000 FZ_A4=  0.000645  0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   3
 FX_A4=  0.000218  0.000000 FY_A4=  0.000195  0.000000 FZ_A4=  0.000418  0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   4
 FX_A4=  0.000000  0.000000 FY_A4=  0.000067  0.000000 FZ_A4=  0.000067  0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   5
 FX_A4=  0.000000  0.000000 FY_A4=  0.000166  0.000000 FZ_A4=  0.000166  0.000000

          el.-nucl. inter. diff. m.t.        287.8388099785

          Madelung term for atom type:        -4.7191523453

          el.-nucl. inter. diff. m.t.        287.8387214320

          Madelung term for atom type:        -4.7192299352

          el.-nucl. inter. diff. m.t.       1151.3544332339

          Madelung term for atom type:       -18.8773257633

          el.-nucl. inter. diff. m.t.        287.8385745519

          Madelung term for atom type:        -4.7193630411

          el.-nucl. inter. diff. m.t.        287.8385932495

          Madelung term for atom type:        -4.7193467589


 ---->    total energy=                    -1935.3931389577 htr


 ---->    (input%tkb*entropy) TS=              0.0002579199 htr


 ---->    free energy=                     -1935.3933968777 htr


      extrapolation for T->0
 ---->    total electron energy=           -1935.3932679177 htr

 FORCES: SURFACE CORRECTION FOR ATOM TYPE   1
 FX_SF=  0.000000  0.000000 FY_SF= -0.000001  0.000000 FZ_SF= -0.000001  0.000000
 FORCES: SURFACE CORRECTION FOR ATOM TYPE   2
 FX_SF=  0.000000  0.000000 FY_SF=  0.000000  0.000000 FZ_SF=  0.000000  0.000000
 FORCES: SURFACE CORRECTION FOR ATOM TYPE   3
 FX_SF=  0.000000  0.000000 FY_SF=  0.000000  0.000000 FZ_SF=  0.000000  0.000000
 FORCES: SURFACE CORRECTION FOR ATOM TYPE   4
 FX_SF=  0.000000  0.000000 FY_SF=  0.000000  0.000000 FZ_SF=  0.000000  0.000000
 FORCES: SURFACE CORRECTION FOR ATOM TYPE   5
 FX_SF=  0.000000  0.000000 FY_SF=  0.000000  0.000000 FZ_SF=  0.000000  0.000000

 ***** TOTAL FORCES ON ATOMS *****

 TOTAL FORCE FOR ATOM TYPE=  1  X=  0.000   Y=  0.014   Z=  0.014
                       FX_TOT= 0.000000 FY_TOT=-0.000554 FZ_TOT=-0.000554
 TOTAL FORCE FOR ATOM TYPE=  2  X=  0.000   Y=  3.828   Z=  3.828
                       FX_TOT= 0.000000 FY_TOT= 0.000327 FZ_TOT= 0.000327
 TOTAL FORCE FOR ATOM TYPE=  3  X=  3.828   Y=  0.000   Z=  3.828
                       FX_TOT= 0.000178 FY_TOT=-0.000037 FZ_TOT= 0.000149
 TOTAL FORCE FOR ATOM TYPE=  4  X=  7.656   Y=  3.828   Z=  3.828
                       FX_TOT= 0.000000 FY_TOT= 0.000001 FZ_TOT=-0.000016
 TOTAL FORCE FOR ATOM TYPE=  5  X=  7.656   Y=  7.656   Z=  7.656
                       FX_TOT= 0.000000 FY_TOT= 0.000033 FZ_TOT= 0.000018


Total execution time: 685sec

 -------------------------------------------------

 most relevant subroutines:
      Total Run                                 352.70sec=   0h  5min 52sec ->  51.4%
      MT part           ->non-spherical setup   254.88sec=   0h  4min 14sec ->  37.2%
      eigen             ->Diagonalization       140.49sec=   0h  2min 20sec ->  20.5%
      generation of new ->cdngen: cdncore       128.24sec=   0h  2min  8sec ->  18.7%
      generation of pote->Force level 3 (IS)     32.48sec=   0h  0min 32sec ->   4.7%
      abcof             ->force contributions    27.26sec=   0h  0min 27sec ->   4.0%
      cdnval            ->Force level 2          23.35sec=   0h  0min 23sec ->   3.4%
      generation of pote->Vxc in interstitial    13.17sec=   0h  0min 13sec ->   1.9%
      MT part           ->spherical setup        10.30sec=   0h  0min 10sec ->   1.5%
      cdnval            ->pwden                   8.71sec=   0h  0min  8sec ->   1.3%
                                                                            Sum: 144.6%

 -------------------------------------------------

Total execution time: 685sec, minimal timing printed:13sec
0     Total Run                                 685.55sec=   0h 11min 25sec -> 100.0%
0 measured in submodules:                       332.85sec=   0h  5min 32sec
 1    Iteration                                 685.30sec=   0h 11min 25sec -> 100.0%
 1 measured in submodules:                      685.28sec=   0h 11min 25sec
  2   generation of potential                    56.28sec=   0h  0min 56sec ->   8.2%  (2calls:   27.058sec -   29.221sec)
  2 measured in submodules:                      56.22sec=   0h  0min 56sec
   3  Force level 3 (IS)                         32.48sec=   0h  0min 32sec ->   4.7%  (2calls:   14.681sec -   17.795sec)
  2   gen. of hamil. and diag. (tota            407.65sec=   0h  6min 47sec ->  59.5%  (2calls:  195.245sec -  212.407sec)
  2 measured in submodules:                     407.65sec=   0h  6min 47sec
   3  eigen                                     407.65sec=   0h  6min 47sec ->  59.5%  (2calls:  195.245sec -  212.407sec)
   3 measured in submodules:                    407.64sec=   0h  6min 47sec
    4 Setup of H&S matrices                     266.25sec=   0h  4min 26sec ->  38.8%  (40calls:    5.334sec -    9.087sec)
    4 measured in submodules:                   266.11sec=   0h  4min 26sec
    5 MT part                                   265.38sec=   0h  4min 25sec ->  38.7%  (40calls:    5.318sec -    9.067sec)
    5 measured in submodules:                   265.37sec=   0h  4min 25sec
    6 non-spherical setup                       254.88sec=   0h  4min 14sec ->  37.2%  (200calls:    0.577sec -    4.534sec)
    4 Diagonalization                           140.49sec=   0h  2min 20sec ->  20.5%  (40calls:    2.739sec -    5.736sec)
    4 measured in submodules:                     0.00sec=   0h  0min  0sec
  2   generation of new charge densi            219.92sec=   0h  3min 39sec ->  32.1%  (2calls:  108.921sec -  111.000sec)
  2 measured in submodules:                     219.90sec=   0h  3min 39sec
   3  cdnval                                     86.81sec=   0h  1min 26sec ->  12.7%  (2calls:   40.161sec -   46.647sec)
   3 measured in submodules:                     80.25sec=   0h  1min 20sec
    4 abcof                                      36.64sec=   0h  0min 36sec ->   5.3%  (40calls:    0.701sec -    1.639sec)
    4 measured in submodules:                    36.62sec=   0h  0min 36sec
    5 force contributions                        27.26sec=   0h  0min 27sec ->   4.0%  (320calls:    0.065sec -    0.172sec)
    4 Force level 2                              23.35sec=   0h  0min 23sec ->   3.4%  (40calls:    0.446sec -    0.944sec)
   3  cdngen: cdncore                           132.93sec=   0h  2min 12sec ->  19.4%  (2calls:   62.197sec -   70.738sec)
   3 measured in submodules:                      4.69sec=   0h  0min  4sec
 Program used            1  PE
